(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide

C26H31N5O2 — CID 92562921

IUPAC(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cn(CC(=O)N2CCC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)nn1
InChIInChI=1S/C26H31N5O2/c1-20-17-31(28-27-20)18-24(32)30-15-7-14-26(19-30,25(33)29(2)3)16-21-10-12-23(13-11-21)22-8-5-4-6-9-22/h4-6,8-13,17H,7,14-16,18-19H2,1-3H3/t26-/m0/s1
InChIKeyCSNGRXJNCRXUCJ-SANMLTNESA-N
MW445.57 g/mol
LogP3.19
Rot. Bonds6

About (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide

(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 92562921) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
PubChem CID92562921
Molecular FormulaC26H31N5O2
Molecular Weight445.57 g/mol
Exact Mass445.25
IUPAC Name(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
SMILESCc1cn(CC(=O)N2CCC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)nn1
InChIInChI=1S/C26H31N5O2/c1-20-17-31(28-27-20)18-24(32)30-15-7-14-26(19-30,25(33)29(2)3)16-21-10-12-23(13-11-21)22-8-5-4-6-9-22/h4-6,8-13,17H,7,14-16,18-19H2,1-3H3/t26-/m0/s1
InChIKeyCSNGRXJNCRXUCJ-SANMLTNESA-N
XLogP3.19
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 92585101
N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-(2-pyridin-2-ylacetyl)piperidine-3-carboxamide
CID 110232469
(3R)-1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 92604751
1-(cyclopropanecarbonyl)-N,N-dimethyl-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide
CID 110232463
(3R)-N-ethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92591995
N,N-dimethyl-3-[(4-phenylphenyl)methyl]-1-(pyrazine-2-carbonyl)piperidine-3-carboxamide
CID 110232465
1-(2-methoxyacetyl)-3-[[4-(4-methoxyphenyl)phenyl]methyl]-N,N-dimethylpiperidine-3-carboxamide
CID 110232610
(3R)-1-(3,3-dimethylbutanoyl)-N,N-dimethyl-3-[(4-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92552144
(3R)-1-(2-methoxyacetyl)-N,N-dimethyl-3-[(3-phenylphenyl)methyl]piperidine-3-carboxamide
CID 95851011
(3S)-N,N-dimethyl-1-(2-phenylacetyl)-3-[(3-pyridin-4-ylphenyl)methyl]piperidine-3-carboxamide
CID 92604924
N,N-dimethyl-3-[[3-(4-methylphenyl)phenyl]methyl]-1-[2-(4-methylpyrazol-1-yl)acetyl]pyrrolidine-3-carboxamide
CID 110229677
N-methyl-3-[(4-phenylphenyl)methyl]-1-propanoylpiperidine-3-carboxamide
CID 110232458

Frequently Asked Questions

What is the IUPAC name of (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide (CID 92562921) is (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide is Cc1cn(CC(=O)N2CCC[C@@](Cc3ccc(-c4ccccc4)cc3)(C(=O)N(C)C)C2)nn1.
What is the InChIKey of (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is CSNGRXJNCRXUCJ-SANMLTNESA-N. The full InChI is InChI=1S/C26H31N5O2/c1-20-17-31(28-27-20)18-24(32)30-15-7-14-26(19-30,25(33)29(2)3)16-21-10-12-23(13-11-21)22-8-5-4-6-9-22/h4-6,8-13,17H,7,14-16,18-19H2,1-3H3/t26-/m0/s1.
What are the key properties of (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide?
(3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 445.57 g/mol, XLogP of 3.19, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,N-dimethyl-1-[2-(4-methyltriazol-1-yl)acetyl]-3-[(4-phenylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 92562921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).