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

C29H30Cl2F3N3O3 — CID 11204150

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
SMILESO=C(c1ccnc2ccc(OC(F)(F)F)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H30Cl2F3N3O3/c30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34/h1-5,9,14-15,19-21,38H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeyNQWACFNBKAMTIY-UXHICEINSA-N
MW596.48 g/mol
LogP6.22
Rot. Bonds6

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

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone (PubChem CID 11204150) has the molecular formula C29H30Cl2F3N3O3 and a molecular weight of 596.48 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
PubChem CID11204150
Molecular FormulaC29H30Cl2F3N3O3
Molecular Weight596.48 g/mol
Exact Mass595.16
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone
SMILESO=C(c1ccnc2ccc(OC(F)(F)F)cc12)N1CCC(N2CC[C@H](Cc3ccc(Cl)c(Cl)c3)[C@H](CO)C2)CC1
InChIInChI=1S/C29H30Cl2F3N3O3/c30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34/h1-5,9,14-15,19-21,38H,6-8,10-13,16-17H2/t19-,20+/m1/s1
InChIKeyNQWACFNBKAMTIY-UXHICEINSA-N
XLogP6.22
TPSA65.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.48
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone with MolForge

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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-(trifluoromethoxy)quinolin-4-yl]methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone (CID 11204150) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-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-(trifluoromethoxy)quinolin-4-yl]methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone is O=C(c1ccnc2ccc(OC(F)(F)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-(trifluoromethoxy)quinolin-4-yl]methanone?
The InChIKey is NQWACFNBKAMTIY-UXHICEINSA-N. The full InChI is InChI=1S/C29H30Cl2F3N3O3/c30-25-3-1-18(14-26(25)31)13-19-6-10-37(16-20(19)17-38)21-7-11-36(12-8-21)28(39)23-5-9-35-27-4-2-22(15-24(23)27)40-29(32,33)34/h1-5,9,14-15,19-21,38H,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-(trifluoromethoxy)quinolin-4-yl]methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl]-[6-(trifluoromethoxy)quinolin-4-yl]methanone has a molecular weight of 596.48 g/mol, XLogP of 6.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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-(trifluoromethoxy)quinolin-4-yl]methanone is sourced from PubChem (CID 11204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).