(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide

C27H31F4N3O2 — CID 145191747

IUPAC(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3cccnc3)CC2)CO1
InChIInChI=1S/C27H31F4N3O2/c28-23-13-18(12-22(14-23)27(29,30)31)15-33-25(35)26(21-3-4-21)8-5-24(17-36-26)34-10-6-19(7-11-34)20-2-1-9-32-16-20/h1-2,9,12-14,16,19,21,24H,3-8,10-11,15,17H2,(H,33,35)/t24?,26-/m0/s1
InChIKeyIBDGZBZONQNRGX-JKGBFCRXSA-N
MW505.56 g/mol
LogP5.06
Rot. Bonds6

About (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide

(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide (PubChem CID 145191747) has the molecular formula C27H31F4N3O2 and a molecular weight of 505.56 g/mol. Its IUPAC name is (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide.

Molecular Properties

Compound Name(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
PubChem CID145191747
Molecular FormulaC27H31F4N3O2
Molecular Weight505.56 g/mol
Exact Mass505.24
IUPAC Name(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide
SMILESO=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3cccnc3)CC2)CO1
InChIInChI=1S/C27H31F4N3O2/c28-23-13-18(12-22(14-23)27(29,30)31)15-33-25(35)26(21-3-4-21)8-5-24(17-36-26)34-10-6-19(7-11-34)20-2-1-9-32-16-20/h1-2,9,12-14,16,19,21,24H,3-8,10-11,15,17H2,(H,33,35)/t24?,26-/m0/s1
InChIKeyIBDGZBZONQNRGX-JKGBFCRXSA-N
XLogP5.06
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.56
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-cyclopropyl-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]oxane-2-carboxamide
CID 131992276
ethyl 3-[(3S,4R)-1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]benzoate
CID 122700692
4-fluoro-3-[1-[(3R,6R)-6-[[3-fluoro-5-(trifluoromethyl)phenyl]methylcarbamoyl]-6-methyloxan-3-yl]piperidin-4-yl]benzoic acid
CID 146521601
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yloxane-2-carboxamide
CID 145191749
5-[4-(4-fluorophenyl)piperidin-1-yl]-2-propan-2-yl-N-[[5-(trifluoromethyl)-3-pyridinyl]methyl]oxane-2-carboxamide
CID 166797262
1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59888783
cis-(1S,3R)-1-(2-acetamidopropan-2-yl)-3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carboxamide
CID 59050027
3-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-1-[2-(methylcarbamoyl)cyclopropyl]cyclopentane-1-carboxamide
CID 59049897
(2S)-5-[4-(4-fluorophenyl)piperidin-1-yl]-N-[[3-methoxy-5-(trifluoromethyl)phenyl]methyl]-2-propan-2-yloxane-2-carboxamide
CID 131992284
5-[1-[(3R,6S)-6-cyclopropyl-6-[[3-fluoro-5-(trifluoromethyl)phenyl]-methylcarbamoyl]oxan-3-yl]piperidin-4-yl]-2-fluorobenzoic acid
CID 122700682
(1S)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(2-hydroxypropan-2-yl)-3-(4-phenylpiperidin-1-yl)cyclopentane-1-carboxamide
CID 59049976
5-[(3R,4S)-1-[(6S)-6-cyclopropyl-6-[[3-methoxy-5-(trifluoromethyl)phenyl]methylcarbamoyl]oxan-3-yl]-3-methylpiperidin-4-yl]-2-fluorobenzoic acid
CID 131992354

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide?
The IUPAC name of (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide (CID 145191747) is (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide.
What is the SMILES notation for (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide?
The canonical SMILES for (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide is O=C(NCc1cc(F)cc(C(F)(F)F)c1)[C@@]1(C2CC2)CCC(N2CCC(c3cccnc3)CC2)CO1.
What is the InChIKey of (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide?
The InChIKey is IBDGZBZONQNRGX-JKGBFCRXSA-N. The full InChI is InChI=1S/C27H31F4N3O2/c28-23-13-18(12-22(14-23)27(29,30)31)15-33-25(35)26(21-3-4-21)8-5-24(17-36-26)34-10-6-19(7-11-34)20-2-1-9-32-16-20/h1-2,9,12-14,16,19,21,24H,3-8,10-11,15,17H2,(H,33,35)/t24?,26-/m0/s1.
What are the key properties of (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide?
(2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide has a molecular weight of 505.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclopropyl-N-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]-5-(4-pyridin-3-ylpiperidin-1-yl)oxane-2-carboxamide is sourced from PubChem (CID 145191747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).