N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

C26H28ClF5N6O3 — CID 176766165

IUPACN-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2cc([C@H](CCl)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF5N6O3/c1-2-38-17(7-10-33-38)22(39)36-21(14-5-8-25(28,29)9-6-14)23-34-16-11-15(3-4-19(16)41-23)18(12-27)37-13-20(26(30,31)32)35-24(37)40/h3-4,7,10-11,14,18,20-21H,2,5-6,8-9,12-13H2,1H3,(H,35,40)(H,36,39)/t18-,20-,21-/m0/s1
InChIKeyLAODAYCWTXWNFR-JBACZVJFSA-N
MW602.99 g/mol
LogP5.58
Rot. Bonds8

About N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide

N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (PubChem CID 176766165) has the molecular formula C26H28ClF5N6O3 and a molecular weight of 602.99 g/mol. Its IUPAC name is N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
PubChem CID176766165
Molecular FormulaC26H28ClF5N6O3
Molecular Weight602.99 g/mol
Exact Mass602.18
IUPAC NameN-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
SMILESCCn1nccc1C(=O)N[C@H](c1nc2cc([C@H](CCl)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1
InChIInChI=1S/C26H28ClF5N6O3/c1-2-38-17(7-10-33-38)22(39)36-21(14-5-8-25(28,29)9-6-14)23-34-16-11-15(3-4-19(16)41-23)18(12-27)37-13-20(26(30,31)32)35-24(37)40/h3-4,7,10-11,14,18,20-21H,2,5-6,8-9,12-13H2,1H3,(H,35,40)(H,36,39)/t18-,20-,21-/m0/s1
InChIKeyLAODAYCWTXWNFR-JBACZVJFSA-N
XLogP5.58
TPSA105.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.99
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide with MolForge

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Related Compounds

N-[(S)-[5-[cyclopropyl-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]methyl]-4-fluoro-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 177025776
N-[(R)-(3,3-difluorocyclohexyl)-[5-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]methyl]-4-ethyl-1,2-oxazole-3-carboxamide
CID 176766163
N-[(7-chloro-6-methylimidazo[1,2-b]pyridazin-2-yl)-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 170598447
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-1,2,5-oxadiazole-3-carboxamide
CID 167221508
N-[(S)-(4,4-difluorocyclohexyl)-[7-[(1S)-2-ethoxy-1-[2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-4-methyl-1,2,5-oxadiazole-3-carboxamide
CID 175417861
N-[(4,4-difluorocyclohexyl)-[6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]-7-propan-2-yloxyimidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339879
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[[(5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170339599
N-[(S)-[7-chloro-6-[[(5R)-5-methyl-2-oxopiperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide
CID 178065111
[2-[(S)-(4,4-difluorocyclohexyl)-[(2-ethylpyrazole-3-carbonyl)amino]methyl]-6-[(5,5-difluoro-2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-7-yl]carbamic acid
CID 170339845
2-ethyl-N-[(1S)-1-(3-fluorophenyl)-2-[[4-[(1S)-2-methoxy-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-2-pyridinyl]amino]-2-oxoethyl]pyrazole-3-carboxamide
CID 178028554
N-[(4,4-difluorocyclohexyl)-[7-(1-hydroxyethyl)-6-[(2-oxopiperidin-3-yl)methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 170598855
N-[(S)-(4,4-difluorocyclohexyl)-[7-(morpholin-4-ylmethyl)-6-[[(3R,5R)-2-oxo-5-(trifluoromethyl)piperidin-3-yl]methyl]imidazo[1,2-b]pyridazin-2-yl]methyl]-2-ethylpyrazole-3-carboxamide
CID 178065115

Frequently Asked Questions

What is the IUPAC name of N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide (CID 176766165) is N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is CCn1nccc1C(=O)N[C@H](c1nc2cc([C@H](CCl)N3C[C@@H](C(F)(F)F)NC3=O)ccc2o1)C1CCC(F)(F)CC1.
What is the InChIKey of N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
The InChIKey is LAODAYCWTXWNFR-JBACZVJFSA-N. The full InChI is InChI=1S/C26H28ClF5N6O3/c1-2-38-17(7-10-33-38)22(39)36-21(14-5-8-25(28,29)9-6-14)23-34-16-11-15(3-4-19(16)41-23)18(12-27)37-13-20(26(30,31)32)35-24(37)40/h3-4,7,10-11,14,18,20-21H,2,5-6,8-9,12-13H2,1H3,(H,35,40)(H,36,39)/t18-,20-,21-/m0/s1.
What are the key properties of N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide?
N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide has a molecular weight of 602.99 g/mol, XLogP of 5.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-[5-[(1R)-2-chloro-1-[(4S)-2-oxo-4-(trifluoromethyl)imidazolidin-1-yl]ethyl]-1,3-benzoxazol-2-yl]-(4,4-difluorocyclohexyl)methyl]-2-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 176766165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).