N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

C27H31ClF3N3O3 — CID 91304010

IUPACN-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCNC1CCN(C(=O)C(Cc2ccc(Cl)cc2C)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H31ClF3N3O3/c1-17-15-20(28)6-3-18(17)16-23(24(35)34-13-9-21(32-2)10-14-34)33-25(36)26(11-12-26)19-4-7-22(8-5-19)37-27(29,30)31/h3-8,15,21,23,32H,9-14,16H2,1-2H3,(H,33,36)
InChIKeyWFGCXHRZGXZGKU-UHFFFAOYSA-N
MW538.01 g/mol
LogP4.52
Rot. Bonds8

About N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide

N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (PubChem CID 91304010) has the molecular formula C27H31ClF3N3O3 and a molecular weight of 538.01 g/mol. Its IUPAC name is N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
PubChem CID91304010
Molecular FormulaC27H31ClF3N3O3
Molecular Weight538.01 g/mol
Exact Mass537.20
IUPAC NameN-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide
SMILESCNC1CCN(C(=O)C(Cc2ccc(Cl)cc2C)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1
InChIInChI=1S/C27H31ClF3N3O3/c1-17-15-20(28)6-3-18(17)16-23(24(35)34-13-9-21(32-2)10-14-34)33-25(36)26(11-12-26)19-4-7-22(8-5-19)37-27(29,30)31/h3-8,15,21,23,32H,9-14,16H2,1-2H3,(H,33,36)
InChIKeyWFGCXHRZGXZGKU-UHFFFAOYSA-N
XLogP4.52
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.01
LogP ≤ 54.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide (CID 91304010) is N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is CNC1CCN(C(=O)C(Cc2ccc(Cl)cc2C)NC(=O)C2(c3ccc(OC(F)(F)F)cc3)CC2)CC1.
What is the InChIKey of N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
The InChIKey is WFGCXHRZGXZGKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClF3N3O3/c1-17-15-20(28)6-3-18(17)16-23(24(35)34-13-9-21(32-2)10-14-34)33-25(36)26(11-12-26)19-4-7-22(8-5-19)37-27(29,30)31/h3-8,15,21,23,32H,9-14,16H2,1-2H3,(H,33,36).
What are the key properties of N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide?
N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide has a molecular weight of 538.01 g/mol, XLogP of 4.52, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-2-methylphenyl)-1-[4-(methylamino)piperidin-1-yl]-1-oxopropan-2-yl]-1-[4-(trifluoromethoxy)phenyl]cyclopropane-1-carboxamide is sourced from PubChem (CID 91304010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).