[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone

C28H30Cl2FN3O2 — CID 11272536

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone
SMILESO=C(c1ccnc2ccc(F)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H30Cl2FN3O2/c29-25-3-1-18(14-26(25)30)13-19-6-10-34(16-20(19)17-35)22-7-11-33(12-8-22)28(36)23-5-9-32-27-4-2-21(31)15-24(23)27/h1-5,9,14-15,19-20,22,35H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeyNVGIQIATTLCRAT-UXHICEINSA-N
MW530.47 g/mol
LogP5.46
Rot. Bonds5

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone (PubChem CID 11272536) has the molecular formula C28H30Cl2FN3O2 and a molecular weight of 530.47 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone
PubChem CID11272536
Molecular FormulaC28H30Cl2FN3O2
Molecular Weight530.47 g/mol
Exact Mass529.17
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone
SMILESO=C(c1ccnc2ccc(F)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C28H30Cl2FN3O2/c29-25-3-1-18(14-26(25)30)13-19-6-10-34(16-20(19)17-35)22-7-11-33(12-8-22)28(36)23-5-9-32-27-4-2-21(31)15-24(23)27/h1-5,9,14-15,19-20,22,35H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeyNVGIQIATTLCRAT-UXHICEINSA-N
XLogP5.46
TPSA56.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.47
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone (CID 11272536) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone is O=C(c1ccnc2ccc(F)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone?
The InChIKey is NVGIQIATTLCRAT-UXHICEINSA-N. The full InChI is InChI=1S/C28H30Cl2FN3O2/c29-25-3-1-18(14-26(25)30)13-19-6-10-34(16-20(19)17-35)22-7-11-33(12-8-22)28(36)23-5-9-32-27-4-2-21(31)15-24(23)27/h1-5,9,14-15,19-20,22,35H,6-8,10-13,16-17H2/t19-,20+/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone has a molecular weight of 530.47 g/mol, XLogP of 5.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-(6-fluoroquinolin-4-yl)methanone is sourced from PubChem (CID 11272536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).