(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide

C20H21ClF2N2O2 — CID 164635472

IUPAC(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide
SMILESCOCc1cc(Cl)ccc1NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21ClF2N2O2/c1-27-12-15-9-16(21)5-7-19(15)24-20(26)25-8-2-3-14(11-25)13-4-6-17(22)18(23)10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyVVPCTOVRAVUCJR-AWEZNQCLSA-N
MW394.85 g/mol
LogP5.18
Rot. Bonds4

About (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide

(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide (PubChem CID 164635472) has the molecular formula C20H21ClF2N2O2 and a molecular weight of 394.85 g/mol. Its IUPAC name is (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide
PubChem CID164635472
Molecular FormulaC20H21ClF2N2O2
Molecular Weight394.85 g/mol
Exact Mass394.13
IUPAC Name(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide
SMILESCOCc1cc(Cl)ccc1NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C20H21ClF2N2O2/c1-27-12-15-9-16(21)5-7-19(15)24-20(26)25-8-2-3-14(11-25)13-4-6-17(22)18(23)10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,24,26)/t14-/m0/s1
InChIKeyVVPCTOVRAVUCJR-AWEZNQCLSA-N
XLogP5.18
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.85
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide?
The IUPAC name of (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide (CID 164635472) is (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide?
The canonical SMILES for (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide is COCc1cc(Cl)ccc1NC(=O)N1CCC[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide?
The InChIKey is VVPCTOVRAVUCJR-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21ClF2N2O2/c1-27-12-15-9-16(21)5-7-19(15)24-20(26)25-8-2-3-14(11-25)13-4-6-17(22)18(23)10-13/h4-7,9-10,14H,2-3,8,11-12H2,1H3,(H,24,26)/t14-/m0/s1.
What are the key properties of (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide?
(3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide has a molecular weight of 394.85 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-chloro-2-(methoxymethyl)phenyl]-3-(3,4-difluorophenyl)piperidine-1-carboxamide is sourced from PubChem (CID 164635472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).