4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

C18H22BrF3N2O2 — CID 163259805

IUPAC4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-5-13(6-10-15)17(26)24(2)16(18(20,21)22)12-3-7-14(19)8-4-12/h3-4,7-8,13,15-16H,5-6,9-10H2,1-2H3,(H,23,25)/t13?,15?,16-/m0/s1
InChIKeySRBYOEPZSZTYAW-BCLQGDPASA-N
MW435.28 g/mol
LogP4.21
Rot. Bonds4

About 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide

4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (PubChem CID 163259805) has the molecular formula C18H22BrF3N2O2 and a molecular weight of 435.28 g/mol. Its IUPAC name is 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
PubChem CID163259805
Molecular FormulaC18H22BrF3N2O2
Molecular Weight435.28 g/mol
Exact Mass434.08
IUPAC Name4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide
SMILESCC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1
InChIInChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-5-13(6-10-15)17(26)24(2)16(18(20,21)22)12-3-7-14(19)8-4-12/h3-4,7-8,13,15-16H,5-6,9-10H2,1-2H3,(H,23,25)/t13?,15?,16-/m0/s1
InChIKeySRBYOEPZSZTYAW-BCLQGDPASA-N
XLogP4.21
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.28
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The IUPAC name of 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide (CID 163259805) is 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is CC(=O)NC1CCC(C(=O)N(C)[C@@H](c2ccc(Br)cc2)C(F)(F)F)CC1.
What is the InChIKey of 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
The InChIKey is SRBYOEPZSZTYAW-BCLQGDPASA-N. The full InChI is InChI=1S/C18H22BrF3N2O2/c1-11(25)23-15-9-5-13(6-10-15)17(26)24(2)16(18(20,21)22)12-3-7-14(19)8-4-12/h3-4,7-8,13,15-16H,5-6,9-10H2,1-2H3,(H,23,25)/t13?,15?,16-/m0/s1.
What are the key properties of 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide?
4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide has a molecular weight of 435.28 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-N-[(1S)-1-(4-bromophenyl)-2,2,2-trifluoroethyl]-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 163259805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).