cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide

C31H37F3N6O3S — CID 53251505

IUPACcis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)NCCCN4CCCC4=O)C(C)(C)C3)s2)c1
InChIInChI=1S/C31H37F3N6O3S/c1-19-14-20(16-21(15-19)38-28-36-11-8-24(39-28)31(32,33)34)23-17-37-27(44-23)30(43)9-7-22(29(2,3)18-30)26(42)35-10-5-13-40-12-4-6-25(40)41/h8,11,14-17,22,43H,4-7,9-10,12-13,18H2,1-3H3,(H,35,42)(H,36,38,39)/t22-,30-/m1/s1
InChIKeyYQXYDWROMVLOES-YKGWIAGDSA-N
MW630.74 g/mol
LogP5.81
Rot. Bonds9

About cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide

cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide (PubChem CID 53251505) has the molecular formula C31H37F3N6O3S and a molecular weight of 630.74 g/mol. Its IUPAC name is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
PubChem CID53251505
Molecular FormulaC31H37F3N6O3S
Molecular Weight630.74 g/mol
Exact Mass630.26
IUPAC Namecis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)NCCCN4CCCC4=O)C(C)(C)C3)s2)c1
InChIInChI=1S/C31H37F3N6O3S/c1-19-14-20(16-21(15-19)38-28-36-11-8-24(39-28)31(32,33)34)23-17-37-27(44-23)30(43)9-7-22(29(2,3)18-30)26(42)35-10-5-13-40-12-4-6-25(40)41/h8,11,14-17,22,43H,4-7,9-10,12-13,18H2,1-3H3,(H,35,42)(H,36,38,39)/t22-,30-/m1/s1
InChIKeyYQXYDWROMVLOES-YKGWIAGDSA-N
XLogP5.81
TPSA120.34 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.74
LogP ≤ 55.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The IUPAC name of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide (CID 53251505) is cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)NCCCN4CCCC4=O)C(C)(C)C3)s2)c1.
What is the InChIKey of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
The InChIKey is YQXYDWROMVLOES-YKGWIAGDSA-N. The full InChI is InChI=1S/C31H37F3N6O3S/c1-19-14-20(16-21(15-19)38-28-36-11-8-24(39-28)31(32,33)34)23-17-37-27(44-23)30(43)9-7-22(29(2,3)18-30)26(42)35-10-5-13-40-12-4-6-25(40)41/h8,11,14-17,22,43H,4-7,9-10,12-13,18H2,1-3H3,(H,35,42)(H,36,38,39)/t22-,30-/m1/s1.
What are the key properties of cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide?
cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide has a molecular weight of 630.74 g/mol, XLogP of 5.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,4R)-4-hydroxy-2,2-dimethyl-4-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 53251505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).