(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide

C27H35FN4O3 — CID 23913504

IUPAC(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCCN)C2)c1
InChIInChI=1S/C27H35FN4O3/c1-35-24-4-2-3-20(15-24)18-31(17-19-5-9-22(28)10-6-19)23-11-14-32(27(34)21-7-8-21)25(16-23)26(33)30-13-12-29/h2-6,9-10,15,21,23,25H,7-8,11-14,16-18,29H2,1H3,(H,30,33)/t23?,25-/m1/s1
InChIKeyPUNDHANUYQENBV-XSWBTSGESA-N
MW482.60 g/mol
LogP2.68
Rot. Bonds10

About (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide

(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide (PubChem CID 23913504) has the molecular formula C27H35FN4O3 and a molecular weight of 482.60 g/mol. Its IUPAC name is (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide
PubChem CID23913504
Molecular FormulaC27H35FN4O3
Molecular Weight482.60 g/mol
Exact Mass482.27
IUPAC Name(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide
SMILESCOc1cccc(CN(Cc2ccc(F)cc2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCCN)C2)c1
InChIInChI=1S/C27H35FN4O3/c1-35-24-4-2-3-20(15-24)18-31(17-19-5-9-22(28)10-6-19)23-11-14-32(27(34)21-7-8-21)25(16-23)26(33)30-13-12-29/h2-6,9-10,15,21,23,25H,7-8,11-14,16-18,29H2,1H3,(H,30,33)/t23?,25-/m1/s1
InChIKeyPUNDHANUYQENBV-XSWBTSGESA-N
XLogP2.68
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.60
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide with MolForge

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Related Compounds

(2R)-N-(2-aminoethyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23819818
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-(2-morpholin-4-ylethyl)amino]piperidine-2-carboxamide
CID 23940524
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23792648
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23791087
N-(2-aminoethyl)-1-(3-methoxybenzoyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]pyrrolidine-2-carboxamide
CID 23962746
(2R)-N-(2-aminoethyl)-4-[(4-cyanophenyl)methyl-(2-methylpropyl)amino]-1-(4-fluorobenzoyl)piperidine-2-carboxamide
CID 23828202
[4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]-1-(thiophene-2-carbonyl)pyrrolidin-2-yl]-piperazin-1-ylmethanone
CID 23905866
(2R)-N-(4-aminocyclohexyl)-4-[benzyl-[(3-methoxyphenyl)methyl]amino]-1-(4-methylbenzoyl)piperidine-2-carboxamide
CID 23993711
(2R)-N-(2-aminoethyl)-4-[benzyl(2-phenylethyl)amino]-1-(pyridine-3-carbonyl)piperidine-2-carboxamide
CID 23961673
1-[2-(4-fluorophenyl)acetyl]-N-[2-(3-methoxyphenyl)ethyl]piperidine-4-carboxamide
CID 113004740
(2R)-N-(2-aminoethyl)-4-[cyclopropyl-[(4-methylphenyl)methyl]amino]-1-(2-methoxyacetyl)piperidine-2-carboxamide
CID 23738120
(2R)-N-[[3-(aminomethyl)cyclohexyl]methyl]-1-(cyclopropanecarbonyl)-4-[(4-methylphenyl)methyl-(thiophen-2-ylmethyl)amino]piperidine-2-carboxamide
CID 23989821

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide?
The IUPAC name of (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide (CID 23913504) is (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide.
What is the SMILES notation for (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide?
The canonical SMILES for (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide is COc1cccc(CN(Cc2ccc(F)cc2)C2CCN(C(=O)C3CC3)[C@@H](C(=O)NCCN)C2)c1.
What is the InChIKey of (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide?
The InChIKey is PUNDHANUYQENBV-XSWBTSGESA-N. The full InChI is InChI=1S/C27H35FN4O3/c1-35-24-4-2-3-20(15-24)18-31(17-19-5-9-22(28)10-6-19)23-11-14-32(27(34)21-7-8-21)25(16-23)26(33)30-13-12-29/h2-6,9-10,15,21,23,25H,7-8,11-14,16-18,29H2,1H3,(H,30,33)/t23?,25-/m1/s1.
What are the key properties of (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide?
(2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide has a molecular weight of 482.60 g/mol, XLogP of 2.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-aminoethyl)-1-(cyclopropanecarbonyl)-4-[(4-fluorophenyl)methyl-[(3-methoxyphenyl)methyl]amino]piperidine-2-carboxamide is sourced from PubChem (CID 23913504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).