(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide

C24H29N5O2 — CID 146321118

IUPAC(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
SMILESCc1ncn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CCC([C@H](O)c4ccccc4)N3)cc2)n1
InChIInChI=1S/C24H29N5O2/c1-16(29-15-25-17(2)28-29)24(31)27-20-10-8-18(9-11-20)14-21-12-13-22(26-21)23(30)19-6-4-3-5-7-19/h3-11,15-16,21-23,26,30H,12-14H2,1-2H3,(H,27,31)/t16-,21-,22?,23+/m0/s1
InChIKeyKYJOYUHCBSJRLD-LCXJOGSZSA-N
MW419.53 g/mol
LogP3.18
Rot. Bonds7

About (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide

(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide (PubChem CID 146321118) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
PubChem CID146321118
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide
SMILESCc1ncn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CCC([C@H](O)c4ccccc4)N3)cc2)n1
InChIInChI=1S/C24H29N5O2/c1-16(29-15-25-17(2)28-29)24(31)27-20-10-8-18(9-11-20)14-21-12-13-22(26-21)23(30)19-6-4-3-5-7-19/h3-11,15-16,21-23,26,30H,12-14H2,1-2H3,(H,27,31)/t16-,21-,22?,23+/m0/s1
InChIKeyKYJOYUHCBSJRLD-LCXJOGSZSA-N
XLogP3.18
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-5-[(4-aminophenyl)methyl]pyrrolidin-2-yl]-phenylmethanol
CID 144715838
N-[4-[[(5S)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 156758057
N-[4-[[(2R,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-6-carboxamide
CID 156535534
2-(2-amino-1,3-thiazol-4-yl)-N-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]acetamide
CID 76637895
(2S)-N-[4-[[(1R,3S)-3-[(S)-hydroxy(phenyl)methyl]cyclopentyl]methyl]phenyl]-2-(3-methylpyrazol-1-yl)propanamide
CID 158555061
(3S)-N-[4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-5-oxo-2,3-dihydro-1H-indolizine-3-carboxamide
CID 66939400
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methyl-N-(pyrazin-2-ylmethyl)benzamide
CID 123824767
4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-[(2-methoxy-3-pyridinyl)methyl]-N-methylbenzamide
CID 123572605
N-[(6-amino-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 70656079
N-[(3-fluoro-2-pyridinyl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 50996053
N-[(3-ethyl-4-methyl-1H-pyrazol-5-yl)methyl]-4-[[(2S,5R)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]-N-methylbenzamide
CID 118003392
8-[4-[[5-[hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]benzoyl]-2-oxa-8-azaspiro[4.5]decan-1-one
CID 77441310

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide?
The IUPAC name of (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide (CID 146321118) is (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide is Cc1ncn([C@@H](C)C(=O)Nc2ccc(C[C@@H]3CCC([C@H](O)c4ccccc4)N3)cc2)n1.
What is the InChIKey of (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide?
The InChIKey is KYJOYUHCBSJRLD-LCXJOGSZSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-16(29-15-25-17(2)28-29)24(31)27-20-10-8-18(9-11-20)14-21-12-13-22(26-21)23(30)19-6-4-3-5-7-19/h3-11,15-16,21-23,26,30H,12-14H2,1-2H3,(H,27,31)/t16-,21-,22?,23+/m0/s1.
What are the key properties of (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide?
(2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide has a molecular weight of 419.53 g/mol, XLogP of 3.18, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[[(2S)-5-[(R)-hydroxy(phenyl)methyl]pyrrolidin-2-yl]methyl]phenyl]-2-(3-methyl-1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 146321118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).