2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid

C27H35ClFN3O4 — CID 67251310

IUPAC2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
SMILESCNC(CNC(=O)c1cc(C(OCCNC(=O)O)c2cccc(Cl)c2)ccc1F)CC1CCCCC1
InChIInChI=1S/C27H35ClFN3O4/c1-30-22(14-18-6-3-2-4-7-18)17-32-26(33)23-16-20(10-11-24(23)29)25(36-13-12-31-27(34)35)19-8-5-9-21(28)15-19/h5,8-11,15-16,18,22,25,30-31H,2-4,6-7,12-14,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyNWAJRROZVDAIPP-UHFFFAOYSA-N
MW520.05 g/mol
LogP5.14
Rot. Bonds12

About 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid

2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid (PubChem CID 67251310) has the molecular formula C27H35ClFN3O4 and a molecular weight of 520.05 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
PubChem CID67251310
Molecular FormulaC27H35ClFN3O4
Molecular Weight520.05 g/mol
Exact Mass519.23
IUPAC Name2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid
SMILESCNC(CNC(=O)c1cc(C(OCCNC(=O)O)c2cccc(Cl)c2)ccc1F)CC1CCCCC1
InChIInChI=1S/C27H35ClFN3O4/c1-30-22(14-18-6-3-2-4-7-18)17-32-26(33)23-16-20(10-11-24(23)29)25(36-13-12-31-27(34)35)19-8-5-9-21(28)15-19/h5,8-11,15-16,18,22,25,30-31H,2-4,6-7,12-14,17H2,1H3,(H,32,33)(H,34,35)
InChIKeyNWAJRROZVDAIPP-UHFFFAOYSA-N
XLogP5.14
TPSA99.69 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.05
LogP ≤ 55.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[2-[(R)-(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl]carbamate
CID 59378372
2-[(3-chlorophenyl)-[3-[[(2R)-3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethyl-methylcarbamic acid
CID 67079286
methyl N-[2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 75068159
2-[(S)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68724871
2-[(R)-(3-chlorophenyl)-[3-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 25183940
5-[2-acetamidoethoxy-(3-chlorophenyl)methyl]-2-fluorobenzoic acid
CID 58330079
5-[(3-chlorophenyl)-[2-(methoxycarbonylamino)ethoxy]methyl]-2-fluorobenzoic acid
CID 59378371
methyl N-[2-[(S)-(3-chlorophenyl)-[2-methyl-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 59378394
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[3-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 59378390
methyl N-[2-[(3-chloro-5-fluorophenyl)-[3-[[(2R)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 68604495
methyl N-[2-[(S)-(3-chlorophenyl)-[3-(difluoromethoxy)-5-[[(2S)-2-(methylamino)-3-[(3R)-oxan-3-yl]propyl]carbamoyl]phenyl]methoxy]ethyl]carbamate
CID 56833109
2-[(3-chlorophenyl)-[3-[cyclohexyl-[1-(methylamino)propan-2-yl]carbamoyl]phenyl]methoxy]ethylcarbamic acid
CID 68726399

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid?
The IUPAC name of 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid (CID 67251310) is 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid?
The canonical SMILES for 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid is CNC(CNC(=O)c1cc(C(OCCNC(=O)O)c2cccc(Cl)c2)ccc1F)CC1CCCCC1.
What is the InChIKey of 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid?
The InChIKey is NWAJRROZVDAIPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClFN3O4/c1-30-22(14-18-6-3-2-4-7-18)17-32-26(33)23-16-20(10-11-24(23)29)25(36-13-12-31-27(34)35)19-8-5-9-21(28)15-19/h5,8-11,15-16,18,22,25,30-31H,2-4,6-7,12-14,17H2,1H3,(H,32,33)(H,34,35).
What are the key properties of 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid?
2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid has a molecular weight of 520.05 g/mol, XLogP of 5.14, 12 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)-[3-[[3-cyclohexyl-2-(methylamino)propyl]carbamoyl]-4-fluorophenyl]methoxy]ethylcarbamic acid is sourced from PubChem (CID 67251310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).