N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

C25H29ClN4O2 — CID 166847328

IUPACN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESC[C@H]1C[C@@H](NC(=O)c2ccc(N3CCC(CO)CC3)cc2)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c1-17-12-21(15-30(17)23-7-4-20(14-27)24(26)13-23)28-25(32)19-2-5-22(6-3-19)29-10-8-18(16-31)9-11-29/h2-7,13,17-18,21,31H,8-12,15-16H2,1H3,(H,28,32)/t17-,21+/m0/s1
InChIKeyUVHAKIRILYSXRA-LAUBAEHRSA-N
MW452.99 g/mol
LogP3.82
Rot. Bonds5

About N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide

N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (PubChem CID 166847328) has the molecular formula C25H29ClN4O2 and a molecular weight of 452.99 g/mol. Its IUPAC name is N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.

Molecular Properties

Compound NameN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
PubChem CID166847328
Molecular FormulaC25H29ClN4O2
Molecular Weight452.99 g/mol
Exact Mass452.20
IUPAC NameN-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
SMILESC[C@H]1C[C@@H](NC(=O)c2ccc(N3CCC(CO)CC3)cc2)CN1c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C25H29ClN4O2/c1-17-12-21(15-30(17)23-7-4-20(14-27)24(26)13-23)28-25(32)19-2-5-22(6-3-19)29-10-8-18(16-31)9-11-29/h2-7,13,17-18,21,31H,8-12,15-16H2,1H3,(H,28,32)/t17-,21+/m0/s1
InChIKeyUVHAKIRILYSXRA-LAUBAEHRSA-N
XLogP3.82
TPSA79.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.99
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-2-propan-2-yl-1,3-dihydroisoindole-5-carboxamide
CID 177267070
N-[(3R,5S)-1-(4-cyano-3-iodophenyl)-5-methylpyrrolidin-3-yl]-4-methylbenzamide
CID 170404118
N-cyclopentyl-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 166847333
2-chloro-4-[(7S)-7-methyl-4-[4-(2-methylpropanoyl)phenyl]-1,4-diazepan-1-yl]benzonitrile
CID 169022619
2-chloro-4-[1-[1-[4-[4-(hydroxymethyl)piperidin-1-yl]benzoyl]-5-methylpyrrolidin-2-yl]propan-2-yloxy]benzonitrile
CID 166847323
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-2-fluoro-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 169195425
4-(4-amino-2-methylpiperidin-1-yl)-2-chlorobenzonitrile
CID 115313477
2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile;ethane;4-[4-(hydroxymethyl)piperidin-1-yl]benzamide
CID 171081062
N-[4-(3-chloro-4-cyanophenoxy)cyclohexyl]-6-[4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 134414273
N-[(1S,3S)-3-(3-chloro-4-cyanophenoxy)-2,2-dimethylcyclobutyl]-4-(4-hydroxypiperidin-1-yl)benzamide
CID 166847211
2-chloro-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]benzonitrile
CID 81203842
2-chloro-4-(3-ethylpyrrolidin-1-yl)benzonitrile
CID 112698427

Frequently Asked Questions

What is the IUPAC name of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The IUPAC name of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide (CID 166847328) is N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide.
What is the SMILES notation for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The canonical SMILES for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is C[C@H]1C[C@@H](NC(=O)c2ccc(N3CCC(CO)CC3)cc2)CN1c1ccc(C#N)c(Cl)c1.
What is the InChIKey of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
The InChIKey is UVHAKIRILYSXRA-LAUBAEHRSA-N. The full InChI is InChI=1S/C25H29ClN4O2/c1-17-12-21(15-30(17)23-7-4-20(14-27)24(26)13-23)28-25(32)19-2-5-22(6-3-19)29-10-8-18(16-31)9-11-29/h2-7,13,17-18,21,31H,8-12,15-16H2,1H3,(H,28,32)/t17-,21+/m0/s1.
What are the key properties of N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide?
N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide has a molecular weight of 452.99 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,5S)-1-(3-chloro-4-cyanophenyl)-5-methylpyrrolidin-3-yl]-4-[4-(hydroxymethyl)piperidin-1-yl]benzamide is sourced from PubChem (CID 166847328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).