benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate

C24H29F2N3O3 — CID 156734417

IUPACbenzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate
SMILESC[C@H](N)c1ccc(C2(NC(=O)CNC(=O)OCc3ccccc3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-17(27)19-7-9-20(10-8-19)23(11-13-24(25,26)14-12-23)29-21(30)15-28-22(31)32-16-18-5-3-2-4-6-18/h2-10,17H,11-16,27H2,1H3,(H,28,31)(H,29,30)/t17-/m0/s1
InChIKeyTUKTUJKQAXUCGO-KRWDZBQOSA-N
MW445.51 g/mol
LogP4.15
Rot. Bonds7

About benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate

benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate (PubChem CID 156734417) has the molecular formula C24H29F2N3O3 and a molecular weight of 445.51 g/mol. Its IUPAC name is benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate
PubChem CID156734417
Molecular FormulaC24H29F2N3O3
Molecular Weight445.51 g/mol
Exact Mass445.22
IUPAC Namebenzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate
SMILESC[C@H](N)c1ccc(C2(NC(=O)CNC(=O)OCc3ccccc3)CCC(F)(F)CC2)cc1
InChIInChI=1S/C24H29F2N3O3/c1-17(27)19-7-9-20(10-8-19)23(11-13-24(25,26)14-12-23)29-21(30)15-28-22(31)32-16-18-5-3-2-4-6-18/h2-10,17H,11-16,27H2,1H3,(H,28,31)(H,29,30)/t17-/m0/s1
InChIKeyTUKTUJKQAXUCGO-KRWDZBQOSA-N
XLogP4.15
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(phenylmethoxycarbonylamino)acetyl]amino]cyclopropane-1-carboxylic acid
CID 169041659
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
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4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
benzyl N-[2-oxo-2-[1-(4-phenoxyphenyl)ethylamino]ethyl]carbamate
CID 60618425
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl N-[2-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-2-oxoethyl]carbamate
CID 14404662
benzyl N-[2-[[1-(4-ethylphenyl)-2-methylpropyl]amino]-2-oxoethyl]carbamate
CID 60596157
(2S)-3,3-dimethyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 70836748
benzyl N-[2-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-2-oxoethyl]carbamate
CID 5479014
benzyl N-(2-amino-2-phenylethyl)carbamate
CID 19016786

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate?
The IUPAC name of benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate (CID 156734417) is benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate is C[C@H](N)c1ccc(C2(NC(=O)CNC(=O)OCc3ccccc3)CCC(F)(F)CC2)cc1.
What is the InChIKey of benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate?
The InChIKey is TUKTUJKQAXUCGO-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H29F2N3O3/c1-17(27)19-7-9-20(10-8-19)23(11-13-24(25,26)14-12-23)29-21(30)15-28-22(31)32-16-18-5-3-2-4-6-18/h2-10,17H,11-16,27H2,1H3,(H,28,31)(H,29,30)/t17-/m0/s1.
What are the key properties of benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate?
benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate has a molecular weight of 445.51 g/mol, XLogP of 4.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 156734417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).