N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

C26H25F5N4O3 — CID 164514369

IUPACN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C26H25F5N4O3/c1-14-19(13-38-35-14)23(36)34-22(17-4-3-10-25(27,28)12-17)24(37)33-18-7-5-16(6-8-18)21-15(2)32-11-9-20(21)26(29,30)31/h5-9,11,13,17,22H,3-4,10,12H2,1-2H3,(H,33,37)(H,34,36)/t17-,22-/m0/s1
InChIKeyPBNYVAIKZBDYSB-JTSKRJEESA-N
MW536.50 g/mol
LogP5.93
Rot. Bonds6

About N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide

N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (PubChem CID 164514369) has the molecular formula C26H25F5N4O3 and a molecular weight of 536.50 g/mol. Its IUPAC name is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
PubChem CID164514369
Molecular FormulaC26H25F5N4O3
Molecular Weight536.50 g/mol
Exact Mass536.18
IUPAC NameN-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide
SMILESCc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1
InChIInChI=1S/C26H25F5N4O3/c1-14-19(13-38-35-14)23(36)34-22(17-4-3-10-25(27,28)12-17)24(37)33-18-7-5-16(6-8-18)21-15(2)32-11-9-20(21)26(29,30)31/h5-9,11,13,17,22H,3-4,10,12H2,1-2H3,(H,33,37)(H,34,36)/t17-,22-/m0/s1
InChIKeyPBNYVAIKZBDYSB-JTSKRJEESA-N
XLogP5.93
TPSA97.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.50
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide (CID 164514369) is N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is Cc1nocc1C(=O)N[C@H](C(=O)Nc1ccc(-c2c(C(F)(F)F)ccnc2C)cc1)[C@H]1CCCC(F)(F)C1.
What is the InChIKey of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is PBNYVAIKZBDYSB-JTSKRJEESA-N. The full InChI is InChI=1S/C26H25F5N4O3/c1-14-19(13-38-35-14)23(36)34-22(17-4-3-10-25(27,28)12-17)24(37)33-18-7-5-16(6-8-18)21-15(2)32-11-9-20(21)26(29,30)31/h5-9,11,13,17,22H,3-4,10,12H2,1-2H3,(H,33,37)(H,34,36)/t17-,22-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide?
N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 536.50 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S)-3,3-difluorocyclohexyl]-2-[4-[2-methyl-4-(trifluoromethyl)-3-pyridinyl]anilino]-2-oxoethyl]-3-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 164514369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).