N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide

C24H31ClN2O2 — CID 89329107

IUPACN-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC=O)C2CCCNC2)c1
InChIInChI=1S/C24H31ClN2O2/c1-2-18-7-3-8-19(15-18)23-21(10-4-11-22(23)25)24(29,12-6-14-27-17-28)20-9-5-13-26-16-20/h3-4,7-8,10-11,15,17,20,26,29H,2,5-6,9,12-14,16H2,1H3,(H,27,28)/t20?,24-/m0/s1
InChIKeyCYTAMERESAVXFN-JWIMYKKASA-N
MW414.98 g/mol
LogP4.28
Rot. Bonds9

About N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide

N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide (PubChem CID 89329107) has the molecular formula C24H31ClN2O2 and a molecular weight of 414.98 g/mol. Its IUPAC name is N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide.

Molecular Properties

Compound NameN-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
PubChem CID89329107
Molecular FormulaC24H31ClN2O2
Molecular Weight414.98 g/mol
Exact Mass414.21
IUPAC NameN-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
SMILESCCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC=O)C2CCCNC2)c1
InChIInChI=1S/C24H31ClN2O2/c1-2-18-7-3-8-19(15-18)23-21(10-4-11-22(23)25)24(29,12-6-14-27-17-28)20-9-5-13-26-16-20/h3-4,7-8,10-11,15,17,20,26,29H,2,5-6,9,12-14,16H2,1H3,(H,27,28)/t20?,24-/m0/s1
InChIKeyCYTAMERESAVXFN-JWIMYKKASA-N
XLogP4.28
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.98
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide?
The IUPAC name of N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide (CID 89329107) is N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide.
What is the SMILES notation for N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide?
The canonical SMILES for N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide is CCc1cccc(-c2c(Cl)cccc2[C@](O)(CCCNC=O)C2CCCNC2)c1.
What is the InChIKey of N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide?
The InChIKey is CYTAMERESAVXFN-JWIMYKKASA-N. The full InChI is InChI=1S/C24H31ClN2O2/c1-2-18-7-3-8-19(15-18)23-21(10-4-11-22(23)25)24(29,12-6-14-27-17-28)20-9-5-13-26-16-20/h3-4,7-8,10-11,15,17,20,26,29H,2,5-6,9,12-14,16H2,1H3,(H,27,28)/t20?,24-/m0/s1.
What are the key properties of N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide?
N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide has a molecular weight of 414.98 g/mol, XLogP of 4.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide is sourced from PubChem (CID 89329107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).