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

C27H31F6N3O2 — CID 58633736

IUPACN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N2CCCC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O2/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)38-17-25(20-7-3-2-4-8-20)10-9-23(16-34-25)35-24(37)36-11-5-6-12-36/h2-4,7-8,13-15,18,23,34H,5-6,9-12,16-17H2,1H3,(H,35,37)/t18-,23+,25-/m1/s1
InChIKeyYAGDUEAWYLKMHO-FMNCTDSISA-N
MW543.55 g/mol
LogP6.25
Rot. Bonds6

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

N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide (PubChem CID 58633736) has the molecular formula C27H31F6N3O2 and a molecular weight of 543.55 g/mol. Its IUPAC name is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
PubChem CID58633736
Molecular FormulaC27H31F6N3O2
Molecular Weight543.55 g/mol
Exact Mass543.23
IUPAC NameN-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide
SMILESC[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N2CCCC2)CN1)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H31F6N3O2/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)38-17-25(20-7-3-2-4-8-20)10-9-23(16-34-25)35-24(37)36-11-5-6-12-36/h2-4,7-8,13-15,18,23,34H,5-6,9-12,16-17H2,1H3,(H,35,37)/t18-,23+,25-/m1/s1
InChIKeyYAGDUEAWYLKMHO-FMNCTDSISA-N
XLogP6.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide (CID 58633736) is N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide is C[C@@H](OC[C@@]1(c2ccccc2)CC[C@H](NC(=O)N2CCCC2)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]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide?
The InChIKey is YAGDUEAWYLKMHO-FMNCTDSISA-N. The full InChI is InChI=1S/C27H31F6N3O2/c1-18(19-13-21(26(28,29)30)15-22(14-19)27(31,32)33)38-17-25(20-7-3-2-4-8-20)10-9-23(16-34-25)35-24(37)36-11-5-6-12-36/h2-4,7-8,13-15,18,23,34H,5-6,9-12,16-17H2,1H3,(H,35,37)/t18-,23+,25-/m1/s1.
What are the key properties of N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide?
N-[(3S,6S)-6-[[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]ethoxy]methyl]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide has a molecular weight of 543.55 g/mol, XLogP of 6.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 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]-6-phenylpiperidin-3-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 58633736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).