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

C25H23ClF3N3O2S — CID 58554308

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

N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (PubChem CID 58554308) has the molecular formula C25H23ClF3N3O2S and a molecular weight of 521.99 g/mol. Its IUPAC name is N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• PubChem CID: 58554308
• Molecular Formula: C25H23ClF3N3O2S
• Molecular Weight: 521.99 g/mol
• Exact Mass: 521.12
• IUPAC Name: N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide
• SMILES: O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc(C(F)(F)F)cc2)CC1
• InChI: InChI=1S/C25H23ClF3N3O2S/c26-19-4-2-1-3-18(19)21(32-12-9-17(33)14-32)20-13-30-23(35-20)31-22(34)24(10-11-24)15-5-7-16(8-6-15)25(27,28)29/h1-8,13,17,21,33H,9-12,14H2,(H,30,31,34)/t17-,21?/m1/s1
• InChIKey: MBHMXJNHZYUYND-OQHSHRKDSA-N
• XLogP: 5.64
• TPSA: 65.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.99
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The IUPAC name of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide (CID 58554308) is N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide.

What is the SMILES notation for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The canonical SMILES for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is O=C(Nc1ncc(C(c2ccccc2Cl)N2CC[C@@H](O)C2)s1)C1(c2ccc(C(F)(F)F)cc2)CC1.

What is the InChIKey of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

The InChIKey is MBHMXJNHZYUYND-OQHSHRKDSA-N. The full InChI is InChI=1S/C25H23ClF3N3O2S/c26-19-4-2-1-3-18(19)21(32-12-9-17(33)14-32)20-13-30-23(35-20)31-22(34)24(10-11-24)15-5-7-16(8-6-15)25(27,28)29/h1-8,13,17,21,33H,9-12,14H2,(H,30,31,34)/t17-,21?/m1/s1.

What are the key properties of N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide?

N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide has a molecular weight of 521.99 g/mol, XLogP of 5.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2-chlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-1-[4-(trifluoromethyl)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 58554308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).