N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide

C27H32ClF3N2O — CID 44527620

IUPACN-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32ClF3N2O/c1-26(2,19-7-9-20(10-8-19)27(29,30)31)25(34)33-22-13-14-23(24(28)15-22)18-5-11-21(12-6-18)32-16-17-3-4-17/h7-10,13-15,17-18,21,32H,3-6,11-12,16H2,1-2H3,(H,33,34)
InChIKeyOTUGEFZDUOLQDF-UHFFFAOYSA-N
MW493.01 g/mol
LogP7.30
Rot. Bonds7

About N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide

N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide (PubChem CID 44527620) has the molecular formula C27H32ClF3N2O and a molecular weight of 493.01 g/mol. Its IUPAC name is N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
PubChem CID44527620
Molecular FormulaC27H32ClF3N2O
Molecular Weight493.01 g/mol
Exact Mass492.22
IUPAC NameN-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide
SMILESCC(C)(C(=O)Nc1ccc(C2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H32ClF3N2O/c1-26(2,19-7-9-20(10-8-19)27(29,30)31)25(34)33-22-13-14-23(24(28)15-22)18-5-11-21(12-6-18)32-16-17-3-4-17/h7-10,13-15,17-18,21,32H,3-6,11-12,16H2,1-2H3,(H,33,34)
InChIKeyOTUGEFZDUOLQDF-UHFFFAOYSA-N
XLogP7.30
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.01
LogP ≤ 57.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The IUPAC name of N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide (CID 44527620) is N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide.
What is the SMILES notation for N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The canonical SMILES for N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide is CC(C)(C(=O)Nc1ccc(C2CCC(NCC3CC3)CC2)c(Cl)c1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide?
The InChIKey is OTUGEFZDUOLQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClF3N2O/c1-26(2,19-7-9-20(10-8-19)27(29,30)31)25(34)33-22-13-14-23(24(28)15-22)18-5-11-21(12-6-18)32-16-17-3-4-17/h7-10,13-15,17-18,21,32H,3-6,11-12,16H2,1-2H3,(H,33,34).
What are the key properties of N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide?
N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide has a molecular weight of 493.01 g/mol, XLogP of 7.30, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[4-(cyclopropylmethylamino)cyclohexyl]phenyl]-2-methyl-2-[4-(trifluoromethyl)phenyl]propanamide is sourced from PubChem (CID 44527620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).