(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide

C24H30ClN7O — CID 166704561

IUPAC(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN7O/c1-17-15-32(18(2)14-31(17)23-27-12-20(11-26)13-28-23)24(33)29-22-7-9-30(10-8-22)16-19-3-5-21(25)6-4-19/h3-6,12-13,17-18,22H,7-10,14-16H2,1-2H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyAGMNWNQZVLLNOK-ZWKOTPCHSA-N
MW468.01 g/mol
LogP3.27
Rot. Bonds4

About (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide

(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide (PubChem CID 166704561) has the molecular formula C24H30ClN7O and a molecular weight of 468.01 g/mol. Its IUPAC name is (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
PubChem CID166704561
Molecular FormulaC24H30ClN7O
Molecular Weight468.01 g/mol
Exact Mass467.22
IUPAC Name(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
SMILESC[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H30ClN7O/c1-17-15-32(18(2)14-31(17)23-27-12-20(11-26)13-28-23)24(33)29-22-7-9-30(10-8-22)16-19-3-5-21(25)6-4-19/h3-6,12-13,17-18,22H,7-10,14-16H2,1-2H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyAGMNWNQZVLLNOK-ZWKOTPCHSA-N
XLogP3.27
TPSA88.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.01
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

(3R)-N-(1-benzylpiperidin-4-yl)-4-(5-cyanopyrimidin-2-yl)-3-methylpiperazine-1-carboxamide
CID 166704402
(2R)-4-(5-cyanopyrimidin-2-yl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-2-methylpiperazine-1-carboxamide
CID 166704456
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,5-dimethyl-4-[5-(trifluoromethyl)pyrazin-2-yl]piperazine-1-carboxamide
CID 166704772
(1-benzylpiperidin-4-yl) (2R,5S)-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxylate
CID 166704506
(2R,5S)-N-(1-benzylpiperidin-4-yl)-4-(6-fluoroquinoxalin-2-yl)-2,5-dimethylpiperazine-1-carboxamide
CID 166704745
(2R,5S)-N-(2-benzyl-2-azaspiro[3.3]heptan-6-yl)-2,5-dimethyl-4-[5-(trifluoromethyl)pyrimidin-2-yl]piperazine-1-carboxamide
CID 166071529
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-methylcyclopropane-1-carboxamide
CID 18121065
tert-butyl N-[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 18426224
[1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]carbamic acid
CID 155341898
(2R)-2-amino-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]propanamide
CID 119835947
2-amino-N-[(3S)-1-[(4-chlorophenyl)methyl]pyrrolidin-3-yl]acetamide
CID 54551711
5-chloro-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2,3-dihydroindole-1-carboxamide
CID 24736819

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide?
The IUPAC name of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide (CID 166704561) is (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide.
What is the SMILES notation for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide?
The canonical SMILES for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide is C[C@@H]1CN(c2ncc(C#N)cn2)[C@@H](C)CN1C(=O)NC1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide?
The InChIKey is AGMNWNQZVLLNOK-ZWKOTPCHSA-N. The full InChI is InChI=1S/C24H30ClN7O/c1-17-15-32(18(2)14-31(17)23-27-12-20(11-26)13-28-23)24(33)29-22-7-9-30(10-8-22)16-19-3-5-21(25)6-4-19/h3-6,12-13,17-18,22H,7-10,14-16H2,1-2H3,(H,29,33)/t17-,18+/m0/s1.
What are the key properties of (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide?
(2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide has a molecular weight of 468.01 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-4-(5-cyanopyrimidin-2-yl)-2,5-dimethylpiperazine-1-carboxamide is sourced from PubChem (CID 166704561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).