1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

C27H27ClF3N3O4S — CID 142769065

IUPAC1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESCCCCN(C1(C(=O)NCc2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClF3N3O4S/c1-2-3-16-34(39(36,37)23-10-6-21(28)7-11-23)26(13-14-26)25(35)33-18-19-12-15-32-24(17-19)20-4-8-22(9-5-20)38-27(29,30)31/h4-12,15,17H,2-3,13-14,16,18H2,1H3,(H,33,35)
InChIKeyPMHDZKFXQNDAOF-UHFFFAOYSA-N
MW582.04 g/mol
LogP5.94
Rot. Bonds11

About 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide

1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (PubChem CID 142769065) has the molecular formula C27H27ClF3N3O4S and a molecular weight of 582.04 g/mol. Its IUPAC name is 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
PubChem CID142769065
Molecular FormulaC27H27ClF3N3O4S
Molecular Weight582.04 g/mol
Exact Mass581.14
IUPAC Name1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide
SMILESCCCCN(C1(C(=O)NCc2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H27ClF3N3O4S/c1-2-3-16-34(39(36,37)23-10-6-21(28)7-11-23)26(13-14-26)25(35)33-18-19-12-15-32-24(17-19)20-4-8-22(9-5-20)38-27(29,30)31/h4-12,15,17H,2-3,13-14,16,18H2,1H3,(H,33,35)
InChIKeyPMHDZKFXQNDAOF-UHFFFAOYSA-N
XLogP5.94
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.04
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?
The IUPAC name of 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide (CID 142769065) is 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide.
What is the SMILES notation for 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?
The canonical SMILES for 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is CCCCN(C1(C(=O)NCc2ccnc(-c3ccc(OC(F)(F)F)cc3)c2)CC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?
The InChIKey is PMHDZKFXQNDAOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF3N3O4S/c1-2-3-16-34(39(36,37)23-10-6-21(28)7-11-23)26(13-14-26)25(35)33-18-19-12-15-32-24(17-19)20-4-8-22(9-5-20)38-27(29,30)31/h4-12,15,17H,2-3,13-14,16,18H2,1H3,(H,33,35).
What are the key properties of 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide?
1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide has a molecular weight of 582.04 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[butyl-(4-chlorophenyl)sulfonylamino]-N-[[2-[4-(trifluoromethoxy)phenyl]-4-pyridinyl]methyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 142769065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).