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

C22H20F3N3OS — CID 11154676

IUPACtrans-(1R,2R)-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(N)=O)cc1
InChIInChI=1S/C22H20F3N3OS/c1-12-19(30-21(28-12)14-2-6-15(7-3-14)22(23,24)25)11-27-16-8-4-13(5-9-16)17-10-18(17)20(26)29/h2-9,17-18,27H,10-11H2,1H3,(H2,26,29)/t17-,18+/m0/s1
InChIKeyAQURBJRSVBARCP-ZWKOTPCHSA-N
MW431.48 g/mol
LogP5.34
Rot. Bonds6

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

trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide (PubChem CID 11154676) has the molecular formula C22H20F3N3OS and a molecular weight of 431.48 g/mol. Its IUPAC name is trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide
PubChem CID11154676
Molecular FormulaC22H20F3N3OS
Molecular Weight431.48 g/mol
Exact Mass431.13
IUPAC Nametrans-(1R,2R)-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(N)=O)cc1
InChIInChI=1S/C22H20F3N3OS/c1-12-19(30-21(28-12)14-2-6-15(7-3-14)22(23,24)25)11-27-16-8-4-13(5-9-16)17-10-18(17)20(26)29/h2-9,17-18,27H,10-11H2,1H3,(H2,26,29)/t17-,18+/m0/s1
InChIKeyAQURBJRSVBARCP-ZWKOTPCHSA-N
XLogP5.34
TPSA68.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.48
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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]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]cyclopropane-1-carboxamide (CID 11154676) is trans-(1R,2R)-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)-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)-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(N)=O)cc1.
What is the InChIKey of trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide?
The InChIKey is AQURBJRSVBARCP-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H20F3N3OS/c1-12-19(30-21(28-12)14-2-6-15(7-3-14)22(23,24)25)11-27-16-8-4-13(5-9-16)17-10-18(17)20(26)29/h2-9,17-18,27H,10-11H2,1H3,(H2,26,29)/t17-,18+/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]cyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]cyclopropane-1-carboxamide has a molecular weight of 431.48 g/mol, XLogP of 5.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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]cyclopropane-1-carboxamide is sourced from PubChem (CID 11154676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).