(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide

C25H31F4N5O4 — CID 167064604

IUPAC(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3C[C@H](C)[C@@H](C(=O)NC4CCC(O)(C(F)(F)F)CC4)C[C@@H]3C)[nH]n2)c(F)cn1
InChIInChI=1S/C25H31F4N5O4/c1-13-12-34(23(36)20-10-19(32-33-20)17-9-21(38-3)30-11-18(17)26)14(2)8-16(13)22(35)31-15-4-6-24(37,7-5-15)25(27,28)29/h9-11,13-16,37H,4-8,12H2,1-3H3,(H,31,35)(H,32,33)/t13-,14-,15?,16-,24?/m0/s1
InChIKeyLTSWAOZLEPZDGX-KQCLSYBMSA-N
MW541.55 g/mol
LogP3.46
Rot. Bonds5

About (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide

(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide (PubChem CID 167064604) has the molecular formula C25H31F4N5O4 and a molecular weight of 541.55 g/mol. Its IUPAC name is (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide.

Molecular Properties

Compound Name(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide
PubChem CID167064604
Molecular FormulaC25H31F4N5O4
Molecular Weight541.55 g/mol
Exact Mass541.23
IUPAC Name(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide
SMILESCOc1cc(-c2cc(C(=O)N3C[C@H](C)[C@@H](C(=O)NC4CCC(O)(C(F)(F)F)CC4)C[C@@H]3C)[nH]n2)c(F)cn1
InChIInChI=1S/C25H31F4N5O4/c1-13-12-34(23(36)20-10-19(32-33-20)17-9-21(38-3)30-11-18(17)26)14(2)8-16(13)22(35)31-15-4-6-24(37,7-5-15)25(27,28)29/h9-11,13-16,37H,4-8,12H2,1-3H3,(H,31,35)(H,32,33)/t13-,14-,15?,16-,24?/m0/s1
InChIKeyLTSWAOZLEPZDGX-KQCLSYBMSA-N
XLogP3.46
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.55
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide?
The IUPAC name of (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide (CID 167064604) is (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide.
What is the SMILES notation for (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide?
The canonical SMILES for (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide is COc1cc(-c2cc(C(=O)N3C[C@H](C)[C@@H](C(=O)NC4CCC(O)(C(F)(F)F)CC4)C[C@@H]3C)[nH]n2)c(F)cn1.
What is the InChIKey of (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide?
The InChIKey is LTSWAOZLEPZDGX-KQCLSYBMSA-N. The full InChI is InChI=1S/C25H31F4N5O4/c1-13-12-34(23(36)20-10-19(32-33-20)17-9-21(38-3)30-11-18(17)26)14(2)8-16(13)22(35)31-15-4-6-24(37,7-5-15)25(27,28)29/h9-11,13-16,37H,4-8,12H2,1-3H3,(H,31,35)(H,32,33)/t13-,14-,15?,16-,24?/m0/s1.
What are the key properties of (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide?
(2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide has a molecular weight of 541.55 g/mol, XLogP of 3.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S,5R)-1-[3-(5-fluoro-2-methoxy-4-pyridinyl)-1H-pyrazole-5-carbonyl]-N-[4-hydroxy-4-(trifluoromethyl)cyclohexyl]-2,5-dimethylpiperidine-4-carboxamide is sourced from PubChem (CID 167064604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).