trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide

C26H26F3N3OS — CID 11237091

IUPACtrans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC2CCC2)cc1
InChIInChI=1S/C26H26F3N3OS/c1-15-23(34-25(31-15)17-5-9-18(10-6-17)26(27,28)29)14-30-19-11-7-16(8-12-19)21-13-22(21)24(33)32-20-3-2-4-20/h5-12,20-22,30H,2-4,13-14H2,1H3,(H,32,33)/t21-,22+/m0/s1
InChIKeyWZZZWQOSRLMHRG-FCHUYYIVSA-N
MW485.58 g/mol
LogP6.52
Rot. Bonds7

About trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide

trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide (PubChem CID 11237091) has the molecular formula C26H26F3N3OS and a molecular weight of 485.58 g/mol. Its IUPAC name is trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide
PubChem CID11237091
Molecular FormulaC26H26F3N3OS
Molecular Weight485.58 g/mol
Exact Mass485.17
IUPAC Nametrans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC2CCC2)cc1
InChIInChI=1S/C26H26F3N3OS/c1-15-23(34-25(31-15)17-5-9-18(10-6-17)26(27,28)29)14-30-19-11-7-16(8-12-19)21-13-22(21)24(33)32-20-3-2-4-20/h5-12,20-22,30H,2-4,13-14H2,1H3,(H,32,33)/t21-,22+/m0/s1
InChIKeyWZZZWQOSRLMHRG-FCHUYYIVSA-N
XLogP6.52
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.58
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide (CID 11237091) is trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC2CCC2)cc1.
What is the InChIKey of trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is WZZZWQOSRLMHRG-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H26F3N3OS/c1-15-23(34-25(31-15)17-5-9-18(10-6-17)26(27,28)29)14-30-19-11-7-16(8-12-19)21-13-22(21)24(33)32-20-3-2-4-20/h5-12,20-22,30H,2-4,13-14H2,1H3,(H,32,33)/t21-,22+/m0/s1.
What are the key properties of trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide?
trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-cyclobutyl-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 11237091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).