N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide

C29H35F3N4O2S — CID 140504102

IUPACN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide
SMILESCc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS(F)(F)F)cc3)cc12
InChIInChI=1S/C29H35F3N4O2S/c1-21-18-28(36-16-12-24(13-17-36)35-14-2-3-15-35)34-27-10-7-23(19-26(21)27)33-29(37)11-6-22-4-8-25(9-5-22)38-20-39(30,31)32/h4-5,7-10,18-19,24H,2-3,6,11-17,20H2,1H3,(H,33,37)
InChIKeyJNLKGMIUTIOFKT-UHFFFAOYSA-N
MW560.69 g/mol
LogP6.97
Rot. Bonds9

About N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide

N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide (PubChem CID 140504102) has the molecular formula C29H35F3N4O2S and a molecular weight of 560.69 g/mol. Its IUPAC name is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide
PubChem CID140504102
Molecular FormulaC29H35F3N4O2S
Molecular Weight560.69 g/mol
Exact Mass560.24
IUPAC NameN-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide
SMILESCc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS(F)(F)F)cc3)cc12
InChIInChI=1S/C29H35F3N4O2S/c1-21-18-28(36-16-12-24(13-17-36)35-14-2-3-15-35)34-27-10-7-23(19-26(21)27)33-29(37)11-6-22-4-8-25(9-5-22)38-20-39(30,31)32/h4-5,7-10,18-19,24H,2-3,6,11-17,20H2,1H3,(H,33,37)
InChIKeyJNLKGMIUTIOFKT-UHFFFAOYSA-N
XLogP6.97
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.69
LogP ≤ 56.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

O-[4-[3-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-3-oxopropyl]phenyl] methanethioate
CID 87909181
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-3-[4-(sulfanylmethoxy)phenyl]propanamide
CID 87909169
[bis(fluorosulfanyl)-[4-[2-[[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]amino]-2-oxoethoxy]phenoxy]methyl] thiohypofluorite
CID 87909139
N-(4-ethoxyphenyl)-N'-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]butanediamide
CID 22427017
N-(4-methyl-2-piperidin-1-ylquinolin-6-yl)-2-[4-(trifluoromethoxy)phenoxy]acetamide
CID 11705240
N-(4-fluorophenyl)-N'-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]butanediamide
CID 15995206
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-(4-methyl-2-piperidin-1-ylquinolin-6-yl)butanediamide
CID 22427695
N-[2-[4-(dimethylamino)piperidin-1-yl]-4-methylquinazolin-6-yl]-2-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenoxy]acetamide
CID 140504111
N-[4-methyl-2-(4-piperidin-1-ylpiperidin-1-yl)quinazolin-6-yl]-2-[4-(trifluoromethyl)phenoxy]acetamide
CID 11713436
4-ethoxy-N-[4-methyl-2-(4-methylpiperidin-1-yl)quinolin-6-yl]benzamide
CID 122174582
3-(4-chlorophenoxy)-N-[2-(4-ethylpiperazin-1-yl)-4-methylquinolin-6-yl]propanamide
CID 142905279
N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)-2-(4-methylphenoxy)acetamide
CID 126478908

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide?
The IUPAC name of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide (CID 140504102) is N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide.
What is the SMILES notation for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide?
The canonical SMILES for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide is Cc1cc(N2CCC(N3CCCC3)CC2)nc2ccc(NC(=O)CCc3ccc(OCS(F)(F)F)cc3)cc12.
What is the InChIKey of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide?
The InChIKey is JNLKGMIUTIOFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N4O2S/c1-21-18-28(36-16-12-24(13-17-36)35-14-2-3-15-35)34-27-10-7-23(19-26(21)27)33-29(37)11-6-22-4-8-25(9-5-22)38-20-39(30,31)32/h4-5,7-10,18-19,24H,2-3,6,11-17,20H2,1H3,(H,33,37).
What are the key properties of N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide?
N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide has a molecular weight of 560.69 g/mol, XLogP of 6.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methyl-2-(4-pyrrolidin-1-ylpiperidin-1-yl)quinolin-6-yl]-3-[4-[(trifluoro-λ4-sulfanyl)methoxy]phenyl]propanamide is sourced from PubChem (CID 140504102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).