2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

C17H22F5N3O3S — CID 175150580

IUPAC2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](NC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27)/t9?,10?,11-,12-/m0/s1
InChIKeyNFGKUDDEZGKJOI-QQFIATSDSA-N
MW443.44 g/mol
LogP3.74
Rot. Bonds7

About 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid

2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (PubChem CID 175150580) has the molecular formula C17H22F5N3O3S and a molecular weight of 443.44 g/mol. Its IUPAC name is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
PubChem CID175150580
Molecular FormulaC17H22F5N3O3S
Molecular Weight443.44 g/mol
Exact Mass443.13
IUPAC Name2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1cnc(N2C[C@@H](NC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1
InChIInChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27)/t9?,10?,11-,12-/m0/s1
InChIKeyNFGKUDDEZGKJOI-QQFIATSDSA-N
XLogP3.74
TPSA74.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.44
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(Difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774289
2-[(2S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]methyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774291
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774304
2-[2-(Difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774332
2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774355
2-[(2S)-4-[2-[3-(difluoromethoxy)cyclobutyl]ethyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774371
methyl 2-[(2S,4R)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774383
Methyl 2-[2-(difluoromethoxymethyl)-4-[(4-methoxycyclohexyl)amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774409
2-[(2S)-4-[(4,4-difluorocyclohexyl)methyl]-2-(difluoromethoxymethyl)piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774422
Methyl 2-[2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylate
CID 156774436
2-[2-(Difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 156774486
2-[(2S)-2-(difluoromethoxymethyl)-4-[3-(difluoromethoxymethyl)cyclobutyl]piperazin-1-yl]-1,3-thiazole-5-carboxylic acid
CID 175148501

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid (CID 175150580) is 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1cnc(N2C[C@@H](NC3CCC(C(F)(F)F)CC3)C[C@H]2COC(F)F)s1.
What is the InChIKey of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is NFGKUDDEZGKJOI-QQFIATSDSA-N. The full InChI is InChI=1S/C17H22F5N3O3S/c18-15(19)28-8-12-5-11(7-25(12)16-23-6-13(29-16)14(26)27)24-10-3-1-9(2-4-10)17(20,21)22/h6,9-12,15,24H,1-5,7-8H2,(H,26,27)/t9?,10?,11-,12-/m0/s1.
What are the key properties of 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid?
2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 443.44 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-2-(difluoromethoxymethyl)-4-[[4-(trifluoromethyl)cyclohexyl]amino]pyrrolidin-1-yl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 175150580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).