benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate

C28H28ClF2N3O3 — CID 23904609

IUPACbenzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
SMILESNC1CCC(N(Cc2cc(NC(=O)OCc3ccccc3)ccc2Cl)C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H28ClF2N3O3/c29-26-11-8-24(33-28(36)37-17-18-4-2-1-3-5-18)14-20(26)16-34(25-9-6-23(32)7-10-25)27(35)19-12-21(30)15-22(31)13-19/h1-5,8,11-15,23,25H,6-7,9-10,16-17,32H2,(H,33,36)
InChIKeyBGHVAWWXCIBSAM-UHFFFAOYSA-N
MW528.00 g/mol
LogP6.28
Rot. Bonds7

About benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate

benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate (PubChem CID 23904609) has the molecular formula C28H28ClF2N3O3 and a molecular weight of 528.00 g/mol. Its IUPAC name is benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
PubChem CID23904609
Molecular FormulaC28H28ClF2N3O3
Molecular Weight528.00 g/mol
Exact Mass527.18
IUPAC Namebenzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate
SMILESNC1CCC(N(Cc2cc(NC(=O)OCc3ccccc3)ccc2Cl)C(=O)c2cc(F)cc(F)c2)CC1
InChIInChI=1S/C28H28ClF2N3O3/c29-26-11-8-24(33-28(36)37-17-18-4-2-1-3-5-18)14-20(26)16-34(25-9-6-23(32)7-10-25)27(35)19-12-21(30)15-22(31)13-19/h1-5,8,11-15,23,25H,6-7,9-10,16-17,32H2,(H,33,36)
InChIKeyBGHVAWWXCIBSAM-UHFFFAOYSA-N
XLogP6.28
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.00
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-N-[[2-chloro-5-(cyclopentanecarbonylamino)phenyl]methyl]-3-fluorobenzamide
CID 23935406
benzyl N-[4-[[(4-aminocyclohexyl)-(4-cyanobenzoyl)amino]methyl]phenyl]carbamate
CID 23906844
N-(4-aminocyclohexyl)-N-[[3-(cyclopropanecarbonylamino)phenyl]methyl]-3,5-difluorobenzamide
CID 23762833
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(4-fluorobenzoyl)amino]phenyl]methyl]-4-cyanobenzamide
CID 23850744
N-[3-[[acetyl-(4-aminocyclohexyl)amino]methyl]-4-chlorophenyl]-4-fluorobenzamide
CID 23825031
N-[4-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]phenyl]thiophene-2-carboxamide
CID 23769883
N-(4-aminocyclohexyl)-N-[[2-chloro-5-[(2-methoxybenzoyl)amino]phenyl]methyl]-1,3-benzodioxole-5-carboxamide
CID 23963919
N-(4-aminocyclohexyl)-3,5-difluoro-N-[[3-[(4-nitrobenzoyl)amino]phenyl]methyl]benzamide
CID 23995638
N-[(2-acetamidophenyl)methyl]-N-(4-aminocyclohexyl)-3-fluorobenzamide
CID 23824862
N-[4-[[(4-aminocyclohexyl)-benzoylamino]methyl]phenyl]benzamide
CID 23913041
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
N-[3-[[(4-aminocyclohexyl)-(3-fluorobenzoyl)amino]methyl]phenyl]-2-bromobenzamide
CID 23913264

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The IUPAC name of benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate (CID 23904609) is benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate.
What is the SMILES notation for benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The canonical SMILES for benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate is NC1CCC(N(Cc2cc(NC(=O)OCc3ccccc3)ccc2Cl)C(=O)c2cc(F)cc(F)c2)CC1.
What is the InChIKey of benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
The InChIKey is BGHVAWWXCIBSAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClF2N3O3/c29-26-11-8-24(33-28(36)37-17-18-4-2-1-3-5-18)14-20(26)16-34(25-9-6-23(32)7-10-25)27(35)19-12-21(30)15-22(31)13-19/h1-5,8,11-15,23,25H,6-7,9-10,16-17,32H2,(H,33,36).
What are the key properties of benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate?
benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate has a molecular weight of 528.00 g/mol, XLogP of 6.28, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-[[(4-aminocyclohexyl)-(3,5-difluorobenzoyl)amino]methyl]-4-chlorophenyl]carbamate is sourced from PubChem (CID 23904609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).