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

C28H25F3N4OS — CID 11352951

IUPACtrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C28H25F3N4OS/c1-17-25(37-27(35-17)20-2-6-21(7-3-20)28(29,30)31)16-33-22-8-4-19(5-9-22)23-14-24(23)26(36)34-15-18-10-12-32-13-11-18/h2-13,23-24,33H,14-16H2,1H3,(H,34,36)/t23-,24+/m0/s1
InChIKeySWTTVSVXQYQBHJ-BJKOFHAPSA-N
MW522.60 g/mol
LogP6.56
Rot. Bonds8

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

trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide (PubChem CID 11352951) has the molecular formula C28H25F3N4OS and a molecular weight of 522.60 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
PubChem CID11352951
Molecular FormulaC28H25F3N4OS
Molecular Weight522.60 g/mol
Exact Mass522.17
IUPAC Nametrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccncc2)cc1
InChIInChI=1S/C28H25F3N4OS/c1-17-25(37-27(35-17)20-2-6-21(7-3-20)28(29,30)31)16-33-22-8-4-19(5-9-22)23-14-24(23)26(36)34-15-18-10-12-32-13-11-18/h2-13,23-24,33H,14-16H2,1H3,(H,34,36)/t23-,24+/m0/s1
InChIKeySWTTVSVXQYQBHJ-BJKOFHAPSA-N
XLogP6.56
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.60
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide (CID 11352951) is trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NCc2ccncc2)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide?
The InChIKey is SWTTVSVXQYQBHJ-BJKOFHAPSA-N. The full InChI is InChI=1S/C28H25F3N4OS/c1-17-25(37-27(35-17)20-2-6-21(7-3-20)28(29,30)31)16-33-22-8-4-19(5-9-22)23-14-24(23)26(36)34-15-18-10-12-32-13-11-18/h2-13,23-24,33H,14-16H2,1H3,(H,34,36)/t23-,24+/m0/s1.
What are the key properties of trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide has a molecular weight of 522.60 g/mol, XLogP of 6.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-(pyridin-4-ylmethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 11352951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).