3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid

C31H38F3N3O6 — CID 11952212

IUPAC3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1
InChIInChI=1S/C31H38F3N3O6/c1-30(2,3)20-6-10-22(11-7-20)37(29(42)36-21-8-12-23(13-9-21)43-31(32,33)34)25-15-5-18-16-19(4-14-24(18)25)27(39)35-17-26(38)28(40)41/h4,8-9,12-14,16,20,22,25-26,38H,5-7,10-11,15,17H2,1-3H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyVRXUEPAMCKLFIU-UHFFFAOYSA-N
MW605.65 g/mol
LogP5.89
Rot. Bonds8

About 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid

3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid (PubChem CID 11952212) has the molecular formula C31H38F3N3O6 and a molecular weight of 605.65 g/mol. Its IUPAC name is 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid
PubChem CID11952212
Molecular FormulaC31H38F3N3O6
Molecular Weight605.65 g/mol
Exact Mass605.27
IUPAC Name3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid
SMILESCC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1
InChIInChI=1S/C31H38F3N3O6/c1-30(2,3)20-6-10-22(11-7-20)37(29(42)36-21-8-12-23(13-9-21)43-31(32,33)34)25-15-5-18-16-19(4-14-24(18)25)27(39)35-17-26(38)28(40)41/h4,8-9,12-14,16,20,22,25-26,38H,5-7,10-11,15,17H2,1-3H3,(H,35,39)(H,36,42)(H,40,41)
InChIKeyVRXUEPAMCKLFIU-UHFFFAOYSA-N
XLogP5.89
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.65
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid?
The IUPAC name of 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid (CID 11952212) is 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid.
What is the SMILES notation for 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid?
The canonical SMILES for 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid is CC(C)(C)C1CCC(N(C(=O)Nc2ccc(OC(F)(F)F)cc2)C2CCc3cc(C(=O)NCC(O)C(=O)O)ccc32)CC1.
What is the InChIKey of 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid?
The InChIKey is VRXUEPAMCKLFIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N3O6/c1-30(2,3)20-6-10-22(11-7-20)37(29(42)36-21-8-12-23(13-9-21)43-31(32,33)34)25-15-5-18-16-19(4-14-24(18)25)27(39)35-17-26(38)28(40)41/h4,8-9,12-14,16,20,22,25-26,38H,5-7,10-11,15,17H2,1-3H3,(H,35,39)(H,36,42)(H,40,41).
What are the key properties of 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid?
3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid has a molecular weight of 605.65 g/mol, XLogP of 5.89, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[(4-tert-butylcyclohexyl)-[[4-(trifluoromethoxy)phenyl]carbamoyl]amino]-2,3-dihydro-1H-indene-5-carbonyl]amino]-2-hydroxypropanoic acid is sourced from PubChem (CID 11952212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).