[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone

C42H45ClN2O3 — CID 134204237

IUPAC[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(Oc3ccccc3)cccc2c1)C1CC(c2cccc(C(=O)C3CCCN(CC4CC4)C3)c2Cl)CN(CC2CC2)C1
InChIInChI=1S/C42H45ClN2O3/c43-40-37(11-5-12-38(40)42(47)32-8-6-20-44(25-32)23-28-14-15-28)33-22-34(27-45(26-33)24-29-16-17-29)41(46)31-18-19-36-30(21-31)7-4-13-39(36)48-35-9-2-1-3-10-35/h1-5,7,9-13,18-19,21,28-29,32-34H,6,8,14-17,20,22-27H2
InChIKeyPVJXZEIHPWPLDL-UHFFFAOYSA-N
MW661.29 g/mol
LogP9.29
Rot. Bonds11

About [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone

[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone (PubChem CID 134204237) has the molecular formula C42H45ClN2O3 and a molecular weight of 661.29 g/mol. Its IUPAC name is [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone.

Molecular Properties

Compound Name[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
PubChem CID134204237
Molecular FormulaC42H45ClN2O3
Molecular Weight661.29 g/mol
Exact Mass660.31
IUPAC Name[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone
SMILESO=C(c1ccc2c(Oc3ccccc3)cccc2c1)C1CC(c2cccc(C(=O)C3CCCN(CC4CC4)C3)c2Cl)CN(CC2CC2)C1
InChIInChI=1S/C42H45ClN2O3/c43-40-37(11-5-12-38(40)42(47)32-8-6-20-44(25-32)23-28-14-15-28)33-22-34(27-45(26-33)24-29-16-17-29)41(46)31-18-19-36-30(21-31)7-4-13-39(36)48-35-9-2-1-3-10-35/h1-5,7,9-13,18-19,21,28-29,32-34H,6,8,14-17,20,22-27H2
InChIKeyPVJXZEIHPWPLDL-UHFFFAOYSA-N
XLogP9.29
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.29
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone with MolForge

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Related Compounds

[1-(cyclopropylmethyl)piperidin-3-yl]-(8-methylnaphthalen-2-yl)methanone
CID 121479292
[1-(cyclopropylmethyl)piperidin-3-yl]-(6-methoxy-5-methylnaphthalen-2-yl)methanone
CID 121479074
(6-bromonaphthalen-2-yl)-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]methanone
CID 121479163
2-[6-[1-(cyclopropylmethyl)piperidine-3-carbonyl]-2-methoxynaphthalen-1-yl]acetonitrile
CID 121479119
[(3R,4R)-1-(cyclopropylmethyl)-4-methylpiperidin-3-yl]-(5-methoxynaphthalen-2-yl)methanone
CID 121479156
(3-chlorophenyl)-[1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 23723447
(3,4-dimethoxyphenyl)-[(3S)-1-[(2,6-dimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 25379647
[1-(cyclopropylmethyl)-5-hydroxypiperidin-3-yl]-(6-methoxynaphthalen-2-yl)methanone
CID 121479056
3-[3-(4-phenoxybenzoyl)piperidin-1-yl]propanamide
CID 56863001
N-[2-[(3R)-3-(4-phenoxybenzoyl)piperidin-1-yl]ethyl]acetamide
CID 95415351
(3-chlorophenyl)-[(3R)-1-[(2,4,6-trimethoxyphenyl)methyl]piperidin-3-yl]methanone
CID 26324635
(3-chlorophenyl)-[1-(2-hydroxyethyl)piperidin-3-yl]methanone
CID 126462062

Frequently Asked Questions

What is the IUPAC name of [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The IUPAC name of [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone (CID 134204237) is [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone.
What is the SMILES notation for [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The canonical SMILES for [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone is O=C(c1ccc2c(Oc3ccccc3)cccc2c1)C1CC(c2cccc(C(=O)C3CCCN(CC4CC4)C3)c2Cl)CN(CC2CC2)C1.
What is the InChIKey of [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
The InChIKey is PVJXZEIHPWPLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H45ClN2O3/c43-40-37(11-5-12-38(40)42(47)32-8-6-20-44(25-32)23-28-14-15-28)33-22-34(27-45(26-33)24-29-16-17-29)41(46)31-18-19-36-30(21-31)7-4-13-39(36)48-35-9-2-1-3-10-35/h1-5,7,9-13,18-19,21,28-29,32-34H,6,8,14-17,20,22-27H2.
What are the key properties of [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone?
[2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone has a molecular weight of 661.29 g/mol, XLogP of 9.29, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[1-(cyclopropylmethyl)-5-(5-phenoxynaphthalene-2-carbonyl)piperidin-3-yl]phenyl]-[1-(cyclopropylmethyl)piperidin-3-yl]methanone is sourced from PubChem (CID 134204237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).