(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

C49H46F12N4O8 — CID 160827117

IUPAC(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)O)[C@H]1CC1CC1
InChIInChI=1S/C25H24F6N2O4.C24H22F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31;25-23(26,27)15-4-6-16(7-5-15)36-22(21(34)35)9-1-11-32(19(22)12-14-2-3-14)20(33)17-13-31-10-8-18(17)24(28,29)30/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3;4-8,10,13-14,19H,1-3,9,11-12H2,(H,34,35)/t20-,23+;19-,22+/m11/s1
InChIKeySGIBRJFEXKPFRE-WMAPIWHUSA-N
MW1046.90 g/mol
LogP10.94
Rot. Bonds12

About (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate

(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 160827117) has the molecular formula C49H46F12N4O8 and a molecular weight of 1046.90 g/mol. Its IUPAC name is (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Name(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
PubChem CID160827117
Molecular FormulaC49H46F12N4O8
Molecular Weight1046.90 g/mol
Exact Mass1046.31
IUPAC Name(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)O)[C@H]1CC1CC1
InChIInChI=1S/C25H24F6N2O4.C24H22F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31;25-23(26,27)15-4-6-16(7-5-15)36-22(21(34)35)9-1-11-32(19(22)12-14-2-3-14)20(33)17-13-31-10-8-18(17)24(28,29)30/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3;4-8,10,13-14,19H,1-3,9,11-12H2,(H,34,35)/t20-,23+;19-,22+/m11/s1
InChIKeySGIBRJFEXKPFRE-WMAPIWHUSA-N
XLogP10.94
TPSA148.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.90
LogP ≤ 510.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-prop-2-enyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 23642310
[(2R,3S)-2-propyl-3-(4-pyridin-4-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)pyridin-3-yl]methanone
CID 59647989
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-3-carbonitrile
CID 59648084
[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 86302516
[(2R,3S)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 90644646
[(2R,3S)-2-(2,3-dihydroxypropyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 90644647
[(2R,3S)-2-(2-hydroxyethyl)-3-[4-[2-(2-methoxyethoxy)phenyl]piperazine-1-carbonyl]-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;hydrochloride
CID 90644648
[(2R,3S)-2-propyl-3-(4-pyridin-3-yloxypiperidine-1-carbonyl)-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127045680
[(2R,3S)-3-[4-[[5-(aminomethyl)-2-pyridinyl]oxy]piperidine-1-carbonyl]-2-propyl-3-[4-(trifluoromethyl)phenoxy]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone
CID 127045711
3-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxybenzonitrile
CID 127045860
6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-3-carboxamide
CID 127046167
2-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-4-carbonitrile
CID 127046501

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate (CID 160827117) is (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is COC(=O)[C@]1(Oc2ccc(C(F)(F)F)cc2)CCCN(C(=O)c2cnccc2C(F)(F)F)[C@@H]1CC1CC1.O=C(c1cnccc1C(F)(F)F)N1CCC[C@@](Oc2ccc(C(F)(F)F)cc2)(C(=O)O)[C@H]1CC1CC1.
What is the InChIKey of (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is SGIBRJFEXKPFRE-WMAPIWHUSA-N. The full InChI is InChI=1S/C25H24F6N2O4.C24H22F6N2O4/c1-36-22(35)23(37-17-7-5-16(6-8-17)24(26,27)28)10-2-12-33(20(23)13-15-3-4-15)21(34)18-14-32-11-9-19(18)25(29,30)31;25-23(26,27)15-4-6-16(7-5-15)36-22(21(34)35)9-1-11-32(19(22)12-14-2-3-14)20(33)17-13-31-10-8-18(17)24(28,29)30/h5-9,11,14-15,20H,2-4,10,12-13H2,1H3;4-8,10,13-14,19H,1-3,9,11-12H2,(H,34,35)/t20-,23+;19-,22+/m11/s1.
What are the key properties of (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate?
(2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 1046.90 g/mol, XLogP of 10.94, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylic acid;methyl (2R,3S)-2-(cyclopropylmethyl)-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 160827117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).