N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C34H34F4N6O3 — CID 67293863

IUPACN-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(NC(=O)c3oc(C4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H34F4N6O3/c1-21-20-43(17-18-44(21)33(46)41-27-10-6-5-9-26(27)35)28-16-15-25(19-39-28)40-31(45)29-30(34(36,37)38)42-32(47-29)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-10,15-16,19,21,23-24H,11-14,17-18,20H2,1H3,(H,40,45)(H,41,46)/t21-,23?,24?/m0/s1
InChIKeyNIIGUDGADLFJFW-KHRZNOOSSA-N
MW650.68 g/mol
LogP7.66
Rot. Bonds6

About N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 67293863) has the molecular formula C34H34F4N6O3 and a molecular weight of 650.68 g/mol. Its IUPAC name is N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID67293863
Molecular FormulaC34H34F4N6O3
Molecular Weight650.68 g/mol
Exact Mass650.26
IUPAC NameN-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESC[C@H]1CN(c2ccc(NC(=O)c3oc(C4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F
InChIInChI=1S/C34H34F4N6O3/c1-21-20-43(17-18-44(21)33(46)41-27-10-6-5-9-26(27)35)28-16-15-25(19-39-28)40-31(45)29-30(34(36,37)38)42-32(47-29)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-10,15-16,19,21,23-24H,11-14,17-18,20H2,1H3,(H,40,45)(H,41,46)/t21-,23?,24?/m0/s1
InChIKeyNIIGUDGADLFJFW-KHRZNOOSSA-N
XLogP7.66
TPSA103.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.68
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(3R)-3-phenylpiperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212164
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-(3-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212711
2-(3,5-dimethylpiperidin-1-yl)-N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212518
2-(3-methylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46208787
2-(4-phenylpiperidin-1-yl)-N-[6-(3-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67391215
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-4-(trifluoromethyl)-2-[4-(trifluoromethyl)-3,4-dihydro-2H-pyridin-1-yl]-1,3-oxazole-5-carboxamide
CID 149376339
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[4-(2-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67296428
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[(E)-2-phenylethenyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46212709
N-[6-[4-[(2-fluorophenyl)carbamoyl]piperazin-1-yl]-3-pyridinyl]-2-[3-(3-methoxyphenyl)piperidin-1-yl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46211945
N-[6-[4-(phenylcarbamoyl)piperazin-1-yl]-3-pyridinyl]-2-(4-phenylpiperidin-1-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67293581
2-(diethylamino)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 46209010
2-(3,3-dimethylpiperidin-1-yl)-N-[6-(4-phenylpiperidin-1-yl)-3-pyridinyl]-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
CID 67390428

Frequently Asked Questions

What is the IUPAC name of N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 67293863) is N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is C[C@H]1CN(c2ccc(NC(=O)c3oc(C4CCC(c5ccccc5)CC4)nc3C(F)(F)F)cn2)CCN1C(=O)Nc1ccccc1F.
What is the InChIKey of N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is NIIGUDGADLFJFW-KHRZNOOSSA-N. The full InChI is InChI=1S/C34H34F4N6O3/c1-21-20-43(17-18-44(21)33(46)41-27-10-6-5-9-26(27)35)28-16-15-25(19-39-28)40-31(45)29-30(34(36,37)38)42-32(47-29)24-13-11-23(12-14-24)22-7-3-2-4-8-22/h2-10,15-16,19,21,23-24H,11-14,17-18,20H2,1H3,(H,40,45)(H,41,46)/t21-,23?,24?/m0/s1.
What are the key properties of N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 650.68 g/mol, XLogP of 7.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(3S)-4-[(2-fluorophenyl)carbamoyl]-3-methylpiperazin-1-yl]-3-pyridinyl]-2-(4-phenylcyclohexyl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 67293863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).