1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide

C31H30F3N7O3 — CID 11951857

IUPAC1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H30F3N7O3/c32-31(33,34)44-25-14-10-23(11-15-25)35-30(43)41(24-12-6-20(7-13-24)19-4-2-1-3-5-19)27-17-9-21-18-22(8-16-26(21)27)28(42)36-29-37-39-40-38-29/h6-8,10-16,18-19,27H,1-5,9,17H2,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyDUFMNNBIMNNLGH-UHFFFAOYSA-N
MW605.62 g/mol
LogP7.12
Rot. Bonds7

About 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide

1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide (PubChem CID 11951857) has the molecular formula C31H30F3N7O3 and a molecular weight of 605.62 g/mol. Its IUPAC name is 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide.

Molecular Properties

Compound Name1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide
PubChem CID11951857
Molecular FormulaC31H30F3N7O3
Molecular Weight605.62 g/mol
Exact Mass605.24
IUPAC Name1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide
SMILESO=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C31H30F3N7O3/c32-31(33,34)44-25-14-10-23(11-15-25)35-30(43)41(24-12-6-20(7-13-24)19-4-2-1-3-5-19)27-17-9-21-18-22(8-16-26(21)27)28(42)36-29-37-39-40-38-29/h6-8,10-16,18-19,27H,1-5,9,17H2,(H,35,43)(H2,36,37,38,39,40,42)
InChIKeyDUFMNNBIMNNLGH-UHFFFAOYSA-N
XLogP7.12
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.62
LogP ≤ 57.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The IUPAC name of 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide (CID 11951857) is 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide.
What is the SMILES notation for 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The canonical SMILES for 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide is O=C(Nc1nn[nH]n1)c1ccc2c(c1)CCC2N(C(=O)Nc1ccc(OC(F)(F)F)cc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide?
The InChIKey is DUFMNNBIMNNLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30F3N7O3/c32-31(33,34)44-25-14-10-23(11-15-25)35-30(43)41(24-12-6-20(7-13-24)19-4-2-1-3-5-19)27-17-9-21-18-22(8-16-26(21)27)28(42)36-29-37-39-40-38-29/h6-8,10-16,18-19,27H,1-5,9,17H2,(H,35,43)(H2,36,37,38,39,40,42).
What are the key properties of 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide?
1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide has a molecular weight of 605.62 g/mol, XLogP of 7.12, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-cyclohexyl-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]anilino]-N-(2H-tetrazol-5-yl)-2,3-dihydro-1H-indene-5-carboxamide is sourced from PubChem (CID 11951857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).