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

C25H26F3N3OS — CID 11202282

IUPACtrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H26F3N3OS/c1-14(2)30-23(32)21-12-20(21)16-6-10-19(11-7-16)29-13-22-15(3)31-24(33-22)17-4-8-18(9-5-17)25(26,27)28/h4-11,14,20-21,29H,12-13H2,1-3H3,(H,30,32)/t20-,21+/m0/s1
InChIKeyBZBFVTWEYHYWAY-LEWJYISDSA-N
MW473.56 g/mol
LogP6.38
Rot. Bonds7

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

trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide (PubChem CID 11202282) has the molecular formula C25H26F3N3OS and a molecular weight of 473.56 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-propan-2-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
PubChem CID11202282
Molecular FormulaC25H26F3N3OS
Molecular Weight473.56 g/mol
Exact Mass473.17
IUPAC Nametrans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide
SMILESCc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC(C)C)cc1
InChIInChI=1S/C25H26F3N3OS/c1-14(2)30-23(32)21-12-20(21)16-6-10-19(11-7-16)29-13-22-15(3)31-24(33-22)17-4-8-18(9-5-17)25(26,27)28/h4-11,14,20-21,29H,12-13H2,1-3H3,(H,30,32)/t20-,21+/m0/s1
InChIKeyBZBFVTWEYHYWAY-LEWJYISDSA-N
XLogP6.38
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 56.38
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]-N-propan-2-ylcyclopropane-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-propan-2-ylcyclopropane-1-carboxamide (CID 11202282) is trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-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-propan-2-ylcyclopropane-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-propan-2-ylcyclopropane-1-carboxamide is Cc1nc(-c2ccc(C(F)(F)F)cc2)sc1CNc1ccc([C@@H]2C[C@H]2C(=O)NC(C)C)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-propan-2-ylcyclopropane-1-carboxamide?
The InChIKey is BZBFVTWEYHYWAY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H26F3N3OS/c1-14(2)30-23(32)21-12-20(21)16-6-10-19(11-7-16)29-13-22-15(3)31-24(33-22)17-4-8-18(9-5-17)25(26,27)28/h4-11,14,20-21,29H,12-13H2,1-3H3,(H,30,32)/t20-,21+/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-propan-2-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methylamino]phenyl]-N-propan-2-ylcyclopropane-1-carboxamide has a molecular weight of 473.56 g/mol, XLogP of 6.38, 7 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]-N-propan-2-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 11202282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).