N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide

C34H47F2N3O3S — CID 142387479

IUPACN-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide
SMILESCCCCOc1ccc(C(F)(F)C(C(=O)/N=C2\CCC(C)C(N)C2)N(C)Sc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H47F2N3O3S/c1-4-5-21-41-28-15-12-26(13-16-28)34(35,36)32(33(40)38-27-14-11-24(2)31(37)22-27)39(3)43-30-19-17-29(18-20-30)42-23-25-9-7-6-8-10-25/h12-13,15-20,24-25,31-32H,4-11,14,21-23,37H2,1-3H3/b38-27+
InChIKeyHAXDYBMLJKXEDR-ACPRRRJJSA-N
MW615.83 g/mol
LogP8.04
Rot. Bonds13

About N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide

N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide (PubChem CID 142387479) has the molecular formula C34H47F2N3O3S and a molecular weight of 615.83 g/mol. Its IUPAC name is N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide.

Molecular Properties

Compound NameN-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide
PubChem CID142387479
Molecular FormulaC34H47F2N3O3S
Molecular Weight615.83 g/mol
Exact Mass615.33
IUPAC NameN-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide
SMILESCCCCOc1ccc(C(F)(F)C(C(=O)/N=C2\CCC(C)C(N)C2)N(C)Sc2ccc(OCC3CCCCC3)cc2)cc1
InChIInChI=1S/C34H47F2N3O3S/c1-4-5-21-41-28-15-12-26(13-16-28)34(35,36)32(33(40)38-27-14-11-24(2)31(37)22-27)39(3)43-30-19-17-29(18-20-30)42-23-25-9-7-6-8-10-25/h12-13,15-20,24-25,31-32H,4-11,14,21-23,37H2,1-3H3/b38-27+
InChIKeyHAXDYBMLJKXEDR-ACPRRRJJSA-N
XLogP8.04
TPSA77.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.83
LogP ≤ 58.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-[2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoro-3-(4-phenoxyphenyl)propanoyl]piperidin-4-yl]carbamate
CID 142387725
1-(cyclohexylmethoxy)-4-pentoxybenzene
CID 90350366
[[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-[4-(4-chlorophenyl)phenyl]-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 146196657
1-[3-(2-butylcyclohexyl)propoxy]-4-[(4-pentylcyclohexyl)methoxy]benzene
CID 57055997
1-(4-aminopiperidin-1-yl)-3-(4-butoxyphenyl)-3,3-difluoropropan-1-one
CID 142387595
3-(4-butoxyphenyl)-3,3-difluoro-2-(methylamino)propanoic acid
CID 153445435
N-(1-aminopropan-2-yl)-4-(cyclohexylmethoxy)-N-methylbenzamide;hydrochloride
CID 119584659
[[(2R)-3-(4-aminopiperidin-1-yl)-1-(4-bromo-3-methoxyphenyl)-1,1-difluoro-3-oxopropan-2-yl]-[4-(cyclohexylmethoxy)phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 146196549
N-[(2S)-3-[(3R)-3-aminopyrrolidin-1-yl]-1-(4-chlorophenyl)-1,1-difluoro-3-oxopropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135155439
2-[4-(cyclohexylmethoxy)phenyl]-5-octoxypyrimidine
CID 70305796
ethyl 2-(4-butoxybenzoyl)-4-cyclohexylbutanoate
CID 71053663
N-[1-(4-chlorophenyl)-1,1-difluoro-3-oxo-3-pyrrolidin-1-ylpropan-2-yl]-4-(cyclohexylmethoxy)benzenesulfonamide
CID 135176137

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide?
The IUPAC name of N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide (CID 142387479) is N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide.
What is the SMILES notation for N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide?
The canonical SMILES for N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide is CCCCOc1ccc(C(F)(F)C(C(=O)/N=C2\CCC(C)C(N)C2)N(C)Sc2ccc(OCC3CCCCC3)cc2)cc1.
What is the InChIKey of N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide?
The InChIKey is HAXDYBMLJKXEDR-ACPRRRJJSA-N. The full InChI is InChI=1S/C34H47F2N3O3S/c1-4-5-21-41-28-15-12-26(13-16-28)34(35,36)32(33(40)38-27-14-11-24(2)31(37)22-27)39(3)43-30-19-17-29(18-20-30)42-23-25-9-7-6-8-10-25/h12-13,15-20,24-25,31-32H,4-11,14,21-23,37H2,1-3H3/b38-27+.
What are the key properties of N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide?
N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide has a molecular weight of 615.83 g/mol, XLogP of 8.04, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylcyclohexylidene)-3-(4-butoxyphenyl)-2-[[4-(cyclohexylmethoxy)phenyl]sulfanyl-methylamino]-3,3-difluoropropanamide is sourced from PubChem (CID 142387479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).