2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide

C27H32F3N5O3S2 — CID 135171926

IUPAC2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C27H32F3N5O3S2/c1-17(2)16-35(19-9-5-4-6-10-19)23-14-13-18(15-22(23)31-26-32-25(33-39-26)27(28,29)30)20-11-7-8-12-21(20)24(36)34-40(3,37)38/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyJMMYBFJRWHRYBC-UHFFFAOYSA-N
MW595.71 g/mol
LogP6.45
Rot. Bonds9

About 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide (PubChem CID 135171926) has the molecular formula C27H32F3N5O3S2 and a molecular weight of 595.71 g/mol. Its IUPAC name is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide.

Molecular Properties

Compound Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
PubChem CID135171926
Molecular FormulaC27H32F3N5O3S2
Molecular Weight595.71 g/mol
Exact Mass595.19
IUPAC Name2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide
SMILESCC(C)CN(c1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1
InChIInChI=1S/C27H32F3N5O3S2/c1-17(2)16-35(19-9-5-4-6-10-19)23-14-13-18(15-22(23)31-26-32-25(33-39-26)27(28,29)30)20-11-7-8-12-21(20)24(36)34-40(3,37)38/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,36)(H,31,32,33)
InChIKeyJMMYBFJRWHRYBC-UHFFFAOYSA-N
XLogP6.45
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.71
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 126722312
2-[4-[(1-methylpiperidin-4-yl)-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]benzoic acid
CID 135172138
tert-butyl 2-[3-[(3-bromo-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoate
CID 135171943
(3S)-3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 126722306
4-[4-[2-methylpropyl(oxan-4-yl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pyridine-3-carboxylic acid
CID 135172275
methyl 3-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]pentanoate
CID 135171762
2-[3-(1,3-benzoxazol-2-ylamino)-4-[cyclohexyl(2-methylpropyl)amino]phenyl]benzoic acid
CID 126722149
4-[4-(4-methoxy-4-oxobutan-2-yl)-N-(2-methylpropyl)-2-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]anilino]piperidine-1-carboxylic acid
CID 135153061
4-[4-[cyclohexyl(2-methylpropyl)amino]-3-[(3-methyl-1,2,4-thiadiazol-5-yl)amino]phenyl]-2,5-dimethylfuran-3-carboxylic acid
CID 155559057
3-[4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]butanoic acid
CID 135153574
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[(Z)-[2,2,2-trifluoro-1-(methylideneamino)ethylidene]amino]sulfanylmethylamino]phenyl]benzoic acid
CID 135172240
ethyl 3-[3-[(3-chloro-1,2,4-thiadiazol-5-yl)amino]-4-[cyclohexyl(2-methylpropyl)amino]phenyl]-4,4,4-trifluorobutanoate
CID 126722055

Frequently Asked Questions

What is the IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide?
The IUPAC name of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide (CID 135171926) is 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide.
What is the SMILES notation for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide?
The canonical SMILES for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide is CC(C)CN(c1ccc(-c2ccccc2C(=O)NS(C)(=O)=O)cc1Nc1nc(C(F)(F)F)ns1)C1CCCCC1.
What is the InChIKey of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide?
The InChIKey is JMMYBFJRWHRYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N5O3S2/c1-17(2)16-35(19-9-5-4-6-10-19)23-14-13-18(15-22(23)31-26-32-25(33-39-26)27(28,29)30)20-11-7-8-12-21(20)24(36)34-40(3,37)38/h7-8,11-15,17,19H,4-6,9-10,16H2,1-3H3,(H,34,36)(H,31,32,33).
What are the key properties of 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide?
2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide has a molecular weight of 595.71 g/mol, XLogP of 6.45, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[cyclohexyl(2-methylpropyl)amino]-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]amino]phenyl]-N-methylsulfonylbenzamide is sourced from PubChem (CID 135171926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).