(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

C25H29ClF2N2O3 — CID 42641905

IUPAC(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIInChI=1S/C25H29ClF2N2O3/c1-33-11-8-16-2-6-21(26)17(12-16)15-30(19-4-5-19)24(31)20-14-29-10-9-25(20,32)18-3-7-22(27)23(28)13-18/h2-3,6-7,12-13,19-20,29,32H,4-5,8-11,14-15H2,1H3/t20-,25+/m1/s1
InChIKeyUFNDAMPQZLFUFY-NLFFAJNJSA-N
MW478.97 g/mol
LogP3.80
Rot. Bonds8

About (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide

(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (PubChem CID 42641905) has the molecular formula C25H29ClF2N2O3 and a molecular weight of 478.97 g/mol. Its IUPAC name is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
PubChem CID42641905
Molecular FormulaC25H29ClF2N2O3
Molecular Weight478.97 g/mol
Exact Mass478.18
IUPAC Name(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide
SMILESCOCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1
InChIInChI=1S/C25H29ClF2N2O3/c1-33-11-8-16-2-6-21(26)17(12-16)15-30(19-4-5-19)24(31)20-14-29-10-9-25(20,32)18-3-7-22(27)23(28)13-18/h2-3,6-7,12-13,19-20,29,32H,4-5,8-11,14-15H2,1H3/t20-,25+/m1/s1
InChIKeyUFNDAMPQZLFUFY-NLFFAJNJSA-N
XLogP3.80
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.97
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide (CID 42641905) is (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is COCCc1ccc(Cl)c(CN(C(=O)[C@H]2CNCC[C@]2(O)c2ccc(F)c(F)c2)C2CC2)c1.
What is the InChIKey of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
The InChIKey is UFNDAMPQZLFUFY-NLFFAJNJSA-N. The full InChI is InChI=1S/C25H29ClF2N2O3/c1-33-11-8-16-2-6-21(26)17(12-16)15-30(19-4-5-19)24(31)20-14-29-10-9-25(20,32)18-3-7-22(27)23(28)13-18/h2-3,6-7,12-13,19-20,29,32H,4-5,8-11,14-15H2,1H3/t20-,25+/m1/s1.
What are the key properties of (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide?
(3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide has a molecular weight of 478.97 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[[2-chloro-5-(2-methoxyethyl)phenyl]methyl]-N-cyclopropyl-4-(3,4-difluorophenyl)-4-hydroxypiperidine-3-carboxamide is sourced from PubChem (CID 42641905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).