N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide

C35H37F6N5O5 — CID 127046362

IUPACN-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)NC)n2)CC1
InChIInChI=1S/C35H37F6N5O5/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-46(28)31(48)25-21-43-17-13-26(25)35(39,40)41)32(49)45-19-14-23(15-20-45)50-29-8-4-7-27(44-29)30(47)42-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3,(H,42,47)/t28-,33+/m1/s1
InChIKeyCAXOSCBOVLZPEH-YDYNHKSESA-N
MW721.70 g/mol
LogP6.17
Rot. Bonds9

About N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide

N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide (PubChem CID 127046362) has the molecular formula C35H37F6N5O5 and a molecular weight of 721.70 g/mol. Its IUPAC name is N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
PubChem CID127046362
Molecular FormulaC35H37F6N5O5
Molecular Weight721.70 g/mol
Exact Mass721.27
IUPAC NameN-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide
SMILESCCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)NC)n2)CC1
InChIInChI=1S/C35H37F6N5O5/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-46(28)31(48)25-21-43-17-13-26(25)35(39,40)41)32(49)45-19-14-23(15-20-45)50-29-8-4-7-27(44-29)30(47)42-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3,(H,42,47)/t28-,33+/m1/s1
InChIKeyCAXOSCBOVLZPEH-YDYNHKSESA-N
XLogP6.17
TPSA113.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.70
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The IUPAC name of N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide (CID 127046362) is N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide.
What is the SMILES notation for N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The canonical SMILES for N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide is CCC[C@H]1N(C(=O)c2cnccc2C(F)(F)F)CCC[C@@]1(Oc1ccc(C(F)(F)F)cc1)C(=O)N1CCC(Oc2cccc(C(=O)NC)n2)CC1.
What is the InChIKey of N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
The InChIKey is CAXOSCBOVLZPEH-YDYNHKSESA-N. The full InChI is InChI=1S/C35H37F6N5O5/c1-3-6-28-33(51-24-11-9-22(10-12-24)34(36,37)38,16-5-18-46(28)31(48)25-21-43-17-13-26(25)35(39,40)41)32(49)45-19-14-23(15-20-45)50-29-8-4-7-27(44-29)30(47)42-2/h4,7-13,17,21,23,28H,3,5-6,14-16,18-20H2,1-2H3,(H,42,47)/t28-,33+/m1/s1.
What are the key properties of N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide?
N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide has a molecular weight of 721.70 g/mol, XLogP of 6.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[1-[(2R,3S)-2-propyl-3-[4-(trifluoromethyl)phenoxy]-1-[4-(trifluoromethyl)pyridine-3-carbonyl]piperidine-3-carbonyl]piperidin-4-yl]oxypyridine-2-carboxamide is sourced from PubChem (CID 127046362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).