trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid

C24H19F4N3O4S — CID 69239536

IUPACtrans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cnc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)s2)cc1F
InChIInChI=1S/C24H19F4N3O4S/c25-17-9-12(19-11-29-21(36-19)20(32)15-5-2-6-16(15)22(33)34)7-8-18(17)31-23(35)30-14-4-1-3-13(10-14)24(26,27)28/h1,3-4,7-11,15-16H,2,5-6H2,(H,33,34)(H2,30,31,35)/t15-,16-/m0/s1
InChIKeyRBPUYJLQEYIILF-HOTGVXAUSA-N
MW521.49 g/mol
LogP6.30
Rot. Bonds6

About trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid

trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid (PubChem CID 69239536) has the molecular formula C24H19F4N3O4S and a molecular weight of 521.49 g/mol. Its IUPAC name is trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
PubChem CID69239536
Molecular FormulaC24H19F4N3O4S
Molecular Weight521.49 g/mol
Exact Mass521.10
IUPAC Nametrans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
SMILESO=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cnc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)s2)cc1F
InChIInChI=1S/C24H19F4N3O4S/c25-17-9-12(19-11-29-21(36-19)20(32)15-5-2-6-16(15)22(33)34)7-8-18(17)31-23(35)30-14-4-1-3-13(10-14)24(26,27)28/h1,3-4,7-11,15-16H,2,5-6H2,(H,33,34)(H2,30,31,35)/t15-,16-/m0/s1
InChIKeyRBPUYJLQEYIILF-HOTGVXAUSA-N
XLogP6.30
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.49
LogP ≤ 56.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[3-fluoro-4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69242340
trans-(1S,2S)-2-[5-[4-[(2-fluorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69242222
[1-[5-[3-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclobutyl] formate
CID 87749384
1-[3-(trifluoromethyl)phenyl]-3-[2-(trifluoromethyl)-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]urea
CID 2305670
1-(2-sulfanylphenyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 108886280
methyl 4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 66609122
2-[[3-(trifluoromethyl)phenyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 53270434
1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[4-[2-(1-hydroxycyclopentyl)-1,3-thiazol-5-yl]phenyl]urea
CID 25107117
2-[1-[5-[6-[[3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-1,3-thiazol-2-yl]cyclopentyl]oxyacetic acid
CID 25107299
2-[5-[4-[(3-chlorophenyl)carbamoylamino]phenyl]pyridine-2-carbonyl]cyclopentane-1-carboxylic acid
CID 69240310
methyl 3,3-dimethyl-4-[5-[4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazol-2-yl]butanoate
CID 56928644
1-(3-amino-4-pyridinyl)-3-[3-(trifluoromethyl)phenyl]urea
CID 63063127

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid (CID 69239536) is trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid is O=C(Nc1cccc(C(F)(F)F)c1)Nc1ccc(-c2cnc(C(=O)[C@H]3CCC[C@@H]3C(=O)O)s2)cc1F.
What is the InChIKey of trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid?
The InChIKey is RBPUYJLQEYIILF-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H19F4N3O4S/c25-17-9-12(19-11-29-21(36-19)20(32)15-5-2-6-16(15)22(33)34)7-8-18(17)31-23(35)30-14-4-1-3-13(10-14)24(26,27)28/h1,3-4,7-11,15-16H,2,5-6H2,(H,33,34)(H2,30,31,35)/t15-,16-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid?
trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid has a molecular weight of 521.49 g/mol, XLogP of 6.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[5-[3-fluoro-4-[[3-(trifluoromethyl)phenyl]carbamoylamino]phenyl]-1,3-thiazole-2-carbonyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 69239536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).