(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

C30H28F7N5O3 — CID 87724007

IUPAC(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)cn1
InChIInChI=1S/C30H28F7N5O3/c1-16-8-22(31)4-5-23(16)25-15-42(26(44)19-12-38-28(39-13-19)40-17(2)43)7-6-24(25)27(45)41(3)14-18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h4-5,8-13,24-25H,6-7,14-15H2,1-3H3,(H,38,39,40,43)/t24-,25+/m1/s1
InChIKeyHXCVIGCCIZCXAJ-RPBOFIJWSA-N
MW639.57 g/mol
LogP5.82
Rot. Bonds6

About (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide

(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (PubChem CID 87724007) has the molecular formula C30H28F7N5O3 and a molecular weight of 639.57 g/mol. Its IUPAC name is (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
PubChem CID87724007
Molecular FormulaC30H28F7N5O3
Molecular Weight639.57 g/mol
Exact Mass639.21
IUPAC Name(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide
SMILESCC(=O)Nc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)cn1
InChIInChI=1S/C30H28F7N5O3/c1-16-8-22(31)4-5-23(16)25-15-42(26(44)19-12-38-28(39-13-19)40-17(2)43)7-6-24(25)27(45)41(3)14-18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h4-5,8-13,24-25H,6-7,14-15H2,1-3H3,(H,38,39,40,43)/t24-,25+/m1/s1
InChIKeyHXCVIGCCIZCXAJ-RPBOFIJWSA-N
XLogP5.82
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The IUPAC name of (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide (CID 87724007) is (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide.
What is the SMILES notation for (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The canonical SMILES for (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is CC(=O)Nc1ncc(C(=O)N2CC[C@@H](C(=O)N(C)Cc3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H](c3ccc(F)cc3C)C2)cn1.
What is the InChIKey of (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
The InChIKey is HXCVIGCCIZCXAJ-RPBOFIJWSA-N. The full InChI is InChI=1S/C30H28F7N5O3/c1-16-8-22(31)4-5-23(16)25-15-42(26(44)19-12-38-28(39-13-19)40-17(2)43)7-6-24(25)27(45)41(3)14-18-9-20(29(32,33)34)11-21(10-18)30(35,36)37/h4-5,8-13,24-25H,6-7,14-15H2,1-3H3,(H,38,39,40,43)/t24-,25+/m1/s1.
What are the key properties of (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide?
(3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide has a molecular weight of 639.57 g/mol, XLogP of 5.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-(2-acetamidopyrimidine-5-carbonyl)-N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-3-(4-fluoro-2-methylphenyl)-N-methylpiperidine-4-carboxamide is sourced from PubChem (CID 87724007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).