3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

C32H32F3N3O8S — CID 23396033

IUPAC3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H32F3N3O8S/c1-47(44,45)28-17-24(13-16-27(28)46-32(33,34)35)37-31(43)38(25-14-11-22(12-15-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-26(39)30(41)42/h5,7-17,26,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeyMYHQPEVOOWDUDW-UHFFFAOYSA-N
MW675.68 g/mol
LogP5.36
Rot. Bonds11

About 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid

3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (PubChem CID 23396033) has the molecular formula C32H32F3N3O8S and a molecular weight of 675.68 g/mol. Its IUPAC name is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
PubChem CID23396033
Molecular FormulaC32H32F3N3O8S
Molecular Weight675.68 g/mol
Exact Mass675.19
IUPAC Name3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
SMILESCS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)ccc1OC(F)(F)F
InChIInChI=1S/C32H32F3N3O8S/c1-47(44,45)28-17-24(13-16-27(28)46-32(33,34)35)37-31(43)38(25-14-11-22(12-15-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-26(39)30(41)42/h5,7-17,26,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42)
InChIKeyMYHQPEVOOWDUDW-UHFFFAOYSA-N
XLogP5.36
TPSA162.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.68
LogP ≤ 55.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-methyl-3-methylsulfonylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062492
(2R)-3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062563
(2R)-3-[[4-[[N-[[3-(1,3-benzoxazol-2-yl)-4-(trifluoromethoxy)phenyl]carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062675
(2R)-3-[[4-[[N-[(4-bromo-3-chlorophenyl)carbamoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062525
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;propan-2-ol
CID 67484817
3-[[4-[[4-(cyclohexen-1-yl)-N-[(3,5-dichlorophenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid;ethoxyethane
CID 67484641
(2R)-3-[[4-[[N-[N'-(aminomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamimidoyl]-4-(cyclohexen-1-yl)anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 67489131
3-[[4-[[4-cyclohexyl-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2,2-difluoropropanoic acid
CID 23526686
3-[[4-[[4-(cyclohexen-1-yl)-N-[(4-sulfanylphenyl)carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 87419420
(2R)-3-[[4-[[4-(cyclohexen-1-yl)-N-[[5-fluoro-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062573
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-(trifluoromethylsulfanyl)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-fluoropropanoic acid
CID 20584917
(2R)-3-[[4-[[4-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid
CID 59062624

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid (CID 23396033) is 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is CS(=O)(=O)c1cc(NC(=O)N(Cc2ccc(C(=O)NCC(O)C(=O)O)cc2)c2ccc(C3=CCCCC3)cc2)ccc1OC(F)(F)F.
What is the InChIKey of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
The InChIKey is MYHQPEVOOWDUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32F3N3O8S/c1-47(44,45)28-17-24(13-16-27(28)46-32(33,34)35)37-31(43)38(25-14-11-22(12-15-25)21-5-3-2-4-6-21)19-20-7-9-23(10-8-20)29(40)36-18-26(39)30(41)42/h5,7-17,26,39H,2-4,6,18-19H2,1H3,(H,36,40)(H,37,43)(H,41,42).
What are the key properties of 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid?
3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid has a molecular weight of 675.68 g/mol, XLogP of 5.36, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[[4-(cyclohexen-1-yl)-N-[[3-methylsulfonyl-4-(trifluoromethoxy)phenyl]carbamoyl]anilino]methyl]benzoyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 23396033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).