N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide

C35H35F4N3O4 — CID 123711132

IUPACN-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
SMILESO=C(CCC1CCC(NC(=O)c2nc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3o2)CC1)c1ccc(F)cc1
InChIInChI=1S/C35H35F4N3O4/c36-25-8-4-23(5-9-25)31(43)16-3-22-1-10-26(11-2-22)40-33(44)34-41-30-15-14-29(21-32(30)46-34)45-28-17-19-42(20-18-28)27-12-6-24(7-13-27)35(37,38)39/h4-9,12-15,21-22,26,28H,1-3,10-11,16-20H2,(H,40,44)
InChIKeyNOFDGUXTQAOSDT-UHFFFAOYSA-N
MW637.67 g/mol
LogP7.99
Rot. Bonds9

About N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide

N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide (PubChem CID 123711132) has the molecular formula C35H35F4N3O4 and a molecular weight of 637.67 g/mol. Its IUPAC name is N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
PubChem CID123711132
Molecular FormulaC35H35F4N3O4
Molecular Weight637.67 g/mol
Exact Mass637.26
IUPAC NameN-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
SMILESO=C(CCC1CCC(NC(=O)c2nc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3o2)CC1)c1ccc(F)cc1
InChIInChI=1S/C35H35F4N3O4/c36-25-8-4-23(5-9-25)31(43)16-3-22-1-10-26(11-2-22)40-33(44)34-41-30-15-14-29(21-32(30)46-34)45-28-17-19-42(20-18-28)27-12-6-24(7-13-27)35(37,38)39/h4-9,12-15,21-22,26,28H,1-3,10-11,16-20H2,(H,40,44)
InChIKeyNOFDGUXTQAOSDT-UHFFFAOYSA-N
XLogP7.99
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.67
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-(cyclohexa-1,5-diene-1-carbonyl)cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide
CID 162589685
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-piperidin-4-yl-1,3-benzoxazole-2-carboxamide
CID 58456847
N-cyclohexyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxyquinoline-3-carboxamide
CID 66596089
5-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carboxamide
CID 143807330
4-[[3-methyl-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1-benzofuran-2-carbonyl]amino]piperidine-1-carboxylic acid
CID 68737854
N-(1-benzylpiperidin-4-yl)-2-chloro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzamide
CID 24995350
methyl 4-[[4-[[3-fluoro-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxybenzoyl]amino]piperidin-1-yl]methyl]benzoate
CID 24994411
3-[4-[(4-piperazin-1-ylbenzoyl)amino]cyclohexyl]propanoic acid
CID 67844654
[4-(4-fluorophenoxy)piperidin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110396962
6-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-[1-(pyridin-4-ylmethyl)piperidin-4-yl]-1-benzofuran-2-carboxamide
CID 58456925
N-[2-iodo-1-(pyridin-4-ylmethyl)piperidin-4-yl]-4-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxypyridine-2-carboxamide
CID 68733537
5-[1-(4-methylphenyl)piperidin-4-yl]oxy-N-piperidin-4-yl-1-benzofuran-2-carboxamide
CID 58456844

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?
The IUPAC name of N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide (CID 123711132) is N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide.
What is the SMILES notation for N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?
The canonical SMILES for N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide is O=C(CCC1CCC(NC(=O)c2nc3ccc(OC4CCN(c5ccc(C(F)(F)F)cc5)CC4)cc3o2)CC1)c1ccc(F)cc1.
What is the InChIKey of N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?
The InChIKey is NOFDGUXTQAOSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F4N3O4/c36-25-8-4-23(5-9-25)31(43)16-3-22-1-10-26(11-2-22)40-33(44)34-41-30-15-14-29(21-32(30)46-34)45-28-17-19-42(20-18-28)27-12-6-24(7-13-27)35(37,38)39/h4-9,12-15,21-22,26,28H,1-3,10-11,16-20H2,(H,40,44).
What are the key properties of N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide?
N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide has a molecular weight of 637.67 g/mol, XLogP of 7.99, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(4-fluorophenyl)-3-oxopropyl]cyclohexyl]-6-[1-[4-(trifluoromethyl)phenyl]piperidin-4-yl]oxy-1,3-benzoxazole-2-carboxamide is sourced from PubChem (CID 123711132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).