[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

C29H31F6N5O7 — CID 175306405

IUPAC[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CC(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H30F3N5O5.C2HF3O2/c1-16(24(37)33-14-17-7-9-19(10-8-17)23(31)32)34-25(38)21-13-20(18-5-3-2-4-6-18)11-12-35(21)15-22(36)40-26(39)27(28,29)30;3-2(4,5)1(6)7/h2-10,16,20-21H,11-15H2,1H3,(H3,31,32)(H,33,37)(H,34,38);(H,6,7)/t16-,20-,21+;/m0./s1
InChIKeyHOBGISKGSLIYBQ-YVJLIMIGSA-N
MW675.58 g/mol
LogP2.61
Rot. Bonds9

About [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid

[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (PubChem CID 175306405) has the molecular formula C29H31F6N5O7 and a molecular weight of 675.58 g/mol. Its IUPAC name is [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
PubChem CID175306405
Molecular FormulaC29H31F6N5O7
Molecular Weight675.58 g/mol
Exact Mass675.21
IUPAC Name[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CC(=O)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C27H30F3N5O5.C2HF3O2/c1-16(24(37)33-14-17-7-9-19(10-8-17)23(31)32)34-25(38)21-13-20(18-5-3-2-4-6-18)11-12-35(21)15-22(36)40-26(39)27(28,29)30;3-2(4,5)1(6)7/h2-10,16,20-21H,11-15H2,1H3,(H3,31,32)(H,33,37)(H,34,38);(H,6,7)/t16-,20-,21+;/m0./s1
InChIKeyHOBGISKGSLIYBQ-YVJLIMIGSA-N
XLogP2.61
TPSA191.98 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500675.58
LogP ≤ 52.61
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,4S)-2-[[(2S)-1-[[4-(N'-benzoyloxycarbamimidoyl)phenyl]methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 174042084
[(2R,4S)-2-[[(2S)-1-oxo-1-[[4-(5-oxodioxadiazolidin-3-yl)phenyl]methylamino]propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl] 2,2,2-trifluoroacetate
CID 175322128
(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)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 146757301
2-[(2R,4S)-2-[[(2R)-1-oxo-1-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)propan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetic acid;bis(2,2,2-trifluoroacetic acid)
CID 175784953
(2R,4S)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-4-(3-methoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 156653749
(1R)-N-[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]-3-phenylcyclohex-3-ene-1-carboxamide
CID 157095568
tert-butyl (2R,4S)-2-[[1-[(4-cyanophenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidine-1-carboxylate
CID 175322113
2,2,2-trichloroethyl N-[amino-[4-[[[(2S)-2-[[(2R,4R)-4-phenylpyrrolidine-2-carbonyl]amino]propanoyl]amino]methyl]phenyl]methylidene]carbamate
CID 172867851
(2R,4S)-N-[(2S)-5-(4-ethanimidoylphenyl)-3-oxopentan-2-yl]-1-[2-(methanesulfonamido)ethyl]-4-phenylpiperidine-2-carboxamide
CID 158570305
methyl 2-[[2-[(4-carbamimidoylphenyl)methyl]-3-[(4-carbamimidoylphenyl)methylamino]-3-oxopropanoyl]amino]-2-cyclohexyl-2-(2,2,2-trifluoroacetyl)oxyacetate
CID 70219530
(2S)-1-[(2R)-2-anilino-3,3-diphenylpropanoyl]-N-[(4-carbamimidoylphenyl)methyl]pyrrolidine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 46905279

Frequently Asked Questions

What is the IUPAC name of [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid (CID 175306405) is [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CNC(=O)[C@H](C)NC(=O)[C@H]2C[C@@H](c3ccccc3)CCN2CC(=O)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
The InChIKey is HOBGISKGSLIYBQ-YVJLIMIGSA-N. The full InChI is InChI=1S/C27H30F3N5O5.C2HF3O2/c1-16(24(37)33-14-17-7-9-19(10-8-17)23(31)32)34-25(38)21-13-20(18-5-3-2-4-6-18)11-12-35(21)15-22(36)40-26(39)27(28,29)30;3-2(4,5)1(6)7/h2-10,16,20-21H,11-15H2,1H3,(H3,31,32)(H,33,37)(H,34,38);(H,6,7)/t16-,20-,21+;/m0./s1.
What are the key properties of [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid?
[2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid has a molecular weight of 675.58 g/mol, XLogP of 2.61, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R,4S)-2-[[(2S)-1-[(4-carbamimidoylphenyl)methylamino]-1-oxopropan-2-yl]carbamoyl]-4-phenylpiperidin-1-yl]acetyl] 2,2,2-trifluoroacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175306405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).