N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

C28H30F3N5O4 — CID 46212341

IUPACN-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)[C@@H](O)C3CCCCC3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O4/c29-28(30,31)24-23(40-26(34-24)19-9-5-2-6-10-19)25(38)33-20-11-12-21(32-17-20)35-13-15-36(16-14-35)27(39)22(37)18-7-3-1-4-8-18/h2,5-6,9-12,17-18,22,37H,1,3-4,7-8,13-16H2,(H,33,38)/t22-/m0/s1
InChIKeyHPIRMJIPNXECRX-QFIPXVFZSA-N
MW557.57 g/mol
LogP4.60
Rot. Bonds6

About N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide

N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (PubChem CID 46212341) has the molecular formula C28H30F3N5O4 and a molecular weight of 557.57 g/mol. Its IUPAC name is N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
PubChem CID46212341
Molecular FormulaC28H30F3N5O4
Molecular Weight557.57 g/mol
Exact Mass557.22
IUPAC NameN-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)[C@@H](O)C3CCCCC3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C28H30F3N5O4/c29-28(30,31)24-23(40-26(34-24)19-9-5-2-6-10-19)25(38)33-20-11-12-21(32-17-20)35-13-15-36(16-14-35)27(39)22(37)18-7-3-1-4-8-18/h2,5-6,9-12,17-18,22,37H,1,3-4,7-8,13-16H2,(H,33,38)/t22-/m0/s1
InChIKeyHPIRMJIPNXECRX-QFIPXVFZSA-N
XLogP4.60
TPSA111.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.57
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide (CID 46212341) is N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is O=C(Nc1ccc(N2CCN(C(=O)[C@@H](O)C3CCCCC3)CC2)nc1)c1oc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
The InChIKey is HPIRMJIPNXECRX-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H30F3N5O4/c29-28(30,31)24-23(40-26(34-24)19-9-5-2-6-10-19)25(38)33-20-11-12-21(32-17-20)35-13-15-36(16-14-35)27(39)22(37)18-7-3-1-4-8-18/h2,5-6,9-12,17-18,22,37H,1,3-4,7-8,13-16H2,(H,33,38)/t22-/m0/s1.
What are the key properties of N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide?
N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide has a molecular weight of 557.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-[(2S)-2-cyclohexyl-2-hydroxyacetyl]piperazin-1-yl]-3-pyridinyl]-2-phenyl-4-(trifluoromethyl)-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 46212341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).