tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate

C25H29ClF2N4O3 — CID 67966949

IUPACtert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(/N=C(\NC(=O)c2ccc(F)c(F)c2)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClF2N4O3/c1-25(2,3)35-24(34)31-18-10-8-17(9-11-18)29-23(30-19-6-4-5-16(26)14-19)32-22(33)15-7-12-20(27)21(28)13-15/h4-7,12-14,17-18H,8-11H2,1-3H3,(H,31,34)(H2,29,30,32,33)
InChIKeyCZEWDLQUWYXWOA-UHFFFAOYSA-N
MW506.98 g/mol
LogP5.65
Rot. Bonds4

About tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate (PubChem CID 67966949) has the molecular formula C25H29ClF2N4O3 and a molecular weight of 506.98 g/mol. Its IUPAC name is tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
PubChem CID67966949
Molecular FormulaC25H29ClF2N4O3
Molecular Weight506.98 g/mol
Exact Mass506.19
IUPAC Nametert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(/N=C(\NC(=O)c2ccc(F)c(F)c2)Nc2cccc(Cl)c2)CC1
InChIInChI=1S/C25H29ClF2N4O3/c1-25(2,3)35-24(34)31-18-10-8-17(9-11-18)29-23(30-19-6-4-5-16(26)14-19)32-22(33)15-7-12-20(27)21(28)13-15/h4-7,12-14,17-18H,8-11H2,1-3H3,(H,31,34)(H2,29,30,32,33)
InChIKeyCZEWDLQUWYXWOA-UHFFFAOYSA-N
XLogP5.65
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.98
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]-2-methylpyridine-4-carboxamide
CID 67966965
4-chloro-N-[N-(3-chlorophenyl)-N'-[4-(pyrimidin-2-ylamino)cyclohexyl]carbamimidoyl]benzamide
CID 57382980
tert-butyl N-[1-[1-(3-chloroanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841892
methyl N-[3-[[[(4-chlorobenzoyl)amino]-(4-fluoroanilino)methylidene]amino]cyclobutyl]carbamate
CID 57383113
tert-butyl N-[4-[(3-chlorophenyl)methylamino]cyclohexyl]carbamate
CID 86277390
tert-butyl N-[4-(3-methylanilino)cyclohexyl]carbamate
CID 103715317
tert-butyl N-[4-(3-bromoanilino)cyclohexyl]carbamate
CID 103715349
N-[N'-[3-amino-4,4,4-trifluoro-2-methyl-1-(2-pentylcyclohex-2-en-1-yl)butyl]-N-(3-chlorophenyl)carbamimidoyl]-3,4-difluorobenzamide
CID 139354641
(2R)-3-(3-chlorophenyl)-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]propanoic acid
CID 91616065
ethyl N-[4-[[N-(3,4-difluorobenzoyl)-N'-[(3,4-difluorophenyl)methyl]carbamimidoyl]amino]cyclohexyl]carbamate
CID 67966843
N-[4-chloro-3-(cyclopropylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 87026429
ethyl N-[4-[(3,4-difluorobenzoyl)carbamothioylamino]cyclohexyl]carbamate
CID 118472993

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate (CID 67966949) is tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(/N=C(\NC(=O)c2ccc(F)c(F)c2)Nc2cccc(Cl)c2)CC1.
What is the InChIKey of tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate?
The InChIKey is CZEWDLQUWYXWOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClF2N4O3/c1-25(2,3)35-24(34)31-18-10-8-17(9-11-18)29-23(30-19-6-4-5-16(26)14-19)32-22(33)15-7-12-20(27)21(28)13-15/h4-7,12-14,17-18H,8-11H2,1-3H3,(H,31,34)(H2,29,30,32,33).
What are the key properties of tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate has a molecular weight of 506.98 g/mol, XLogP of 5.65, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[(3-chloroanilino)-[(3,4-difluorobenzoyl)amino]methylidene]amino]cyclohexyl]carbamate is sourced from PubChem (CID 67966949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).