N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide

C29H28F6N4O3 — CID 58238862

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](NC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F6N4O3/c1-18(19-13-21(28(30,31)32)15-22(14-19)29(33,34)35)42-17-27(20-7-3-2-4-8-20)11-10-26(16-38-27,25(36)41)39-24(40)23-9-5-6-12-37-23/h2-9,12-15,18,38H,10-11,16-17H2,1H3,(H2,36,41)(H,39,40)/t18-,26+,27-/m1/s1
InChIKeyVJQZYIODUKMACC-BLIZRMSTSA-N
MW594.56 g/mol
LogP5.13
Rot. Bonds8

About N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide (PubChem CID 58238862) has the molecular formula C29H28F6N4O3 and a molecular weight of 594.56 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
PubChem CID58238862
Molecular FormulaC29H28F6N4O3
Molecular Weight594.56 g/mol
Exact Mass594.21
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](NC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C29H28F6N4O3/c1-18(19-13-21(28(30,31)32)15-22(14-19)29(33,34)35)42-17-27(20-7-3-2-4-8-20)11-10-26(16-38-27,25(36)41)39-24(40)23-9-5-6-12-37-23/h2-9,12-15,18,38H,10-11,16-17H2,1H3,(H2,36,41)(H,39,40)/t18-,26+,27-/m1/s1
InChIKeyVJQZYIODUKMACC-BLIZRMSTSA-N
XLogP5.13
TPSA106.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.56
LogP ≤ 55.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide (CID 58238862) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@@](NC(=O)c2ccccn2)(C(N)=O)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide?
The InChIKey is VJQZYIODUKMACC-BLIZRMSTSA-N. The full InChI is InChI=1S/C29H28F6N4O3/c1-18(19-13-21(28(30,31)32)15-22(14-19)29(33,34)35)42-17-27(20-7-3-2-4-8-20)11-10-26(16-38-27,25(36)41)39-24(40)23-9-5-6-12-37-23/h2-9,12-15,18,38H,10-11,16-17H2,1H3,(H2,36,41)(H,39,40)/t18-,26+,27-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide has a molecular weight of 594.56 g/mol, XLogP of 5.13, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-3-carbamoyl-6-phenylpiperidin-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 58238862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).