(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine

C27H30ClN3O — CID 168679085

IUPAC(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine
SMILESClc1ccc(C[C@H]2COC(c3ccccc3)CN2C2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O/c28-23-10-8-21(9-11-23)17-26-20-32-27(22-5-2-1-3-6-22)19-31(26)24-12-15-30(16-13-24)25-7-4-14-29-18-25/h1-11,14,18,24,26-27H,12-13,15-17,19-20H2/t26-,27?/m0/s1
InChIKeyLTOTYAHTRWSDRC-QBHOUYDASA-N
MW448.01 g/mol
LogP5.39
Rot. Bonds5

About (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine

(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine (PubChem CID 168679085) has the molecular formula C27H30ClN3O and a molecular weight of 448.01 g/mol. Its IUPAC name is (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine.

Molecular Properties

Compound Name(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine
PubChem CID168679085
Molecular FormulaC27H30ClN3O
Molecular Weight448.01 g/mol
Exact Mass447.21
IUPAC Name(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine
SMILESClc1ccc(C[C@H]2COC(c3ccccc3)CN2C2CCN(c3cccnc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O/c28-23-10-8-21(9-11-23)17-26-20-32-27(22-5-2-1-3-6-22)19-31(26)24-12-15-30(16-13-24)25-7-4-14-29-18-25/h1-11,14,18,24,26-27H,12-13,15-17,19-20H2/t26-,27?/m0/s1
InChIKeyLTOTYAHTRWSDRC-QBHOUYDASA-N
XLogP5.39
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.01
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Carbinoxamine
CID 2564
(S)-Carbinoxamine
CID 170336
1-(2-Benzhydryloxy-ethyl)-4-(3-pyridin-3-yl-propyl)-piperazine
CID 10669551
1-(2-Benzhydryloxy-ethyl)-4-((E)-3-pyridin-3-yl-allyl)-piperazine
CID 10811697
1-[(4-Chlorophenyl)-pyridin-3-ylmethyl]-4-(2-methoxyphenyl)piperazine
CID 56658931
1-(3,5-dichlorophenyl)-1'-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]methyl]spiro[1H-2-benzofuran-3,4'-piperidine]
CID 68206981
N-[(6-chloro-3-pyridinyl)methyl]-4-[(2S)-morpholin-2-yl]aniline
CID 86766833
6-chloro-N-[4-[(2R)-morpholin-2-yl]phenyl]pyridin-3-amine
CID 86766839
2-((4-Chlorophenyl)(4-piperidinyloxy)methyl)pyridine
CID 11141197
(R)-carbinoxamine
CID 667500
Benzyl 4-[(4-chlorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669063
Benzyl 4-[(4-chloro-2-fluorophenyl)-pyridin-3-ylmethyl]piperazine-1-carboxylate
CID 56669166

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine?
The IUPAC name of (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine (CID 168679085) is (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine.
What is the SMILES notation for (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine?
The canonical SMILES for (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine is Clc1ccc(C[C@H]2COC(c3ccccc3)CN2C2CCN(c3cccnc3)CC2)cc1.
What is the InChIKey of (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine?
The InChIKey is LTOTYAHTRWSDRC-QBHOUYDASA-N. The full InChI is InChI=1S/C27H30ClN3O/c28-23-10-8-21(9-11-23)17-26-20-32-27(22-5-2-1-3-6-22)19-31(26)24-12-15-30(16-13-24)25-7-4-14-29-18-25/h1-11,14,18,24,26-27H,12-13,15-17,19-20H2/t26-,27?/m0/s1.
What are the key properties of (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine?
(5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine has a molecular weight of 448.01 g/mol, XLogP of 5.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(4-chlorophenyl)methyl]-2-phenyl-4-(1-pyridin-3-ylpiperidin-4-yl)morpholine is sourced from PubChem (CID 168679085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).