cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide

C25H30FN3O2 — CID 159292459

IUPACcis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H30FN3O2/c1-16(23(30)14-7-17-5-8-19(9-6-17)24(27)28)29-25(31)21-4-2-3-20(15-21)18-10-12-22(26)13-11-18/h5-6,8-13,16,20-21H,2-4,7,14-15H2,1H3,(H3,27,28)(H,29,31)/t16-,20-,21+/m0/s1
InChIKeyLQAUXQSAAHAYED-ORYQWCPZSA-N
MW423.53 g/mol
LogP4.09
Rot. Bonds8

About cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide

cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide (PubChem CID 159292459) has the molecular formula C25H30FN3O2 and a molecular weight of 423.53 g/mol. Its IUPAC name is cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
PubChem CID159292459
Molecular FormulaC25H30FN3O2
Molecular Weight423.53 g/mol
Exact Mass423.23
IUPAC Namecis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide
SMILES[H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccc(F)cc3)C2)cc1
InChIInChI=1S/C25H30FN3O2/c1-16(23(30)14-7-17-5-8-19(9-6-17)24(27)28)29-25(31)21-4-2-3-20(15-21)18-10-12-22(26)13-11-18/h5-6,8-13,16,20-21H,2-4,7,14-15H2,1H3,(H3,27,28)(H,29,31)/t16-,20-,21+/m0/s1
InChIKeyLQAUXQSAAHAYED-ORYQWCPZSA-N
XLogP4.09
TPSA96.04 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.53
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,4S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-1,1-dimethyl-4-phenylpiperidin-1-ium-2-carboxamide;cis-(1R,3S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-3-phenylcyclohexane-1-carboxamide
CID 157407477
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(3-methoxyphenyl)cyclopentane-1-carboxamide
CID 160984993
cis-(1R,3S)-3-benzyl-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]cyclopentane-1-carboxamide
CID 162262767
[(Z)-[amino-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]phenyl]methylidene]amino] acetate
CID 172918172
acetic acid;tert-butyl N-[(4-carbamimidoylphenyl)methyl]carbamate;tert-butyl N-[[4-(N-ethoxycarbonylcarbamimidoyl)phenyl]methyl]carbamate;ethyl N-[4-[(4S)-3-oxo-4-[[(1R,3R)-3-phenylcyclopentanecarbonyl]amino]pentyl]benzenecarboximidoyl]carbamate
CID 159416327
trans-(1R,3R)-N-[(2S)-5-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide;trans-(1R,3R)-N-[(2S)-5-(4-isocyanophenyl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 172966942
4-[2-[3-[2-(4-cyclopentylphenyl)ethyl]cyclohexyl]ethyl]benzenecarboximidamide
CID 163272018
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
methyl 3-(4-carbamimidoylphenyl)propanoate;hydrochloride
CID 19376397
trans-(1R,3R)-N-[(2S)-5-(3-amino-1,2-benzoxazol-6-yl)-3-oxopentan-2-yl]-3-phenylcyclopentane-1-carboxamide
CID 158305523
(2R,4R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methylphenyl)piperidine-2-carboxamide;dihydrochloride
CID 156653824
(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
CID 158570305

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide?
The IUPAC name of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide (CID 159292459) is cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide?
The canonical SMILES for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide is [H]/N=C(\N)c1ccc(CCC(=O)[C@H](C)NC(=O)[C@@H]2CCC[C@H](c3ccc(F)cc3)C2)cc1.
What is the InChIKey of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide?
The InChIKey is LQAUXQSAAHAYED-ORYQWCPZSA-N. The full InChI is InChI=1S/C25H30FN3O2/c1-16(23(30)14-7-17-5-8-19(9-6-17)24(27)28)29-25(31)21-4-2-3-20(15-21)18-10-12-22(26)13-11-18/h5-6,8-13,16,20-21H,2-4,7,14-15H2,1H3,(H3,27,28)(H,29,31)/t16-,20-,21+/m0/s1.
What are the key properties of cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide?
cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide has a molecular weight of 423.53 g/mol, XLogP of 4.09, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-N-[(2S)-5-(4-carbamimidoylphenyl)-3-oxopentan-2-yl]-3-(4-fluorophenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 159292459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).