(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

C24H23ClF3N3OS — CID 126487036

IUPAC(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClF3N3OS/c25-19-7-2-1-6-18(19)21(31-11-8-17(32)14-31)20-13-29-22(33-20)30-23(9-10-23)15-4-3-5-16(12-15)24(26,27)28/h1-7,12-13,17,21,32H,8-11,14H2,(H,29,30)/t17-,21?/m1/s1
InChIKeyYWSOUFRSSDAYAG-OQHSHRKDSA-N
MW493.98 g/mol
LogP6.07
Rot. Bonds6

About (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol

(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (PubChem CID 126487036) has the molecular formula C24H23ClF3N3OS and a molecular weight of 493.98 g/mol. Its IUPAC name is (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
PubChem CID126487036
Molecular FormulaC24H23ClF3N3OS
Molecular Weight493.98 g/mol
Exact Mass493.12
IUPAC Name(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol
SMILESO[C@@H]1CCN(C(c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)s2)c2ccccc2Cl)C1
InChIInChI=1S/C24H23ClF3N3OS/c25-19-7-2-1-6-18(19)21(31-11-8-17(32)14-31)20-13-29-22(33-20)30-23(9-10-23)15-4-3-5-16(12-15)24(26,27)28/h1-7,12-13,17,21,32H,8-11,14H2,(H,29,30)/t17-,21?/m1/s1
InChIKeyYWSOUFRSSDAYAG-OQHSHRKDSA-N
XLogP6.07
TPSA48.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.98
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The IUPAC name of (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol (CID 126487036) is (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol.
What is the SMILES notation for (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The canonical SMILES for (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is O[C@@H]1CCN(C(c2cnc(NC3(c4cccc(C(F)(F)F)c4)CC3)s2)c2ccccc2Cl)C1.
What is the InChIKey of (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
The InChIKey is YWSOUFRSSDAYAG-OQHSHRKDSA-N. The full InChI is InChI=1S/C24H23ClF3N3OS/c25-19-7-2-1-6-18(19)21(31-11-8-17(32)14-31)20-13-29-22(33-20)30-23(9-10-23)15-4-3-5-16(12-15)24(26,27)28/h1-7,12-13,17,21,32H,8-11,14H2,(H,29,30)/t17-,21?/m1/s1.
What are the key properties of (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol?
(3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol has a molecular weight of 493.98 g/mol, XLogP of 6.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(2-chlorophenyl)-[2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]amino]-1,3-thiazol-5-yl]methyl]pyrrolidin-3-ol is sourced from PubChem (CID 126487036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).