N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide

C30H35F3N4O3S — CID 86611347

IUPACN-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)C(O)C(F)(F)F)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H35F3N4O3S/c1-19(20-8-3-2-4-9-20)34-28(39)25-21-10-5-6-11-23(21)35-26(24-12-7-17-41-24)22(25)18-36-13-15-37(16-14-36)29(40)27(38)30(31,32)33/h5-7,10-12,17,19-20,27,38H,2-4,8-9,13-16,18H2,1H3,(H,34,39)/t19-,27?/m0/s1
InChIKeyVCCUCNBCMIOAGZ-JDEXWRGDSA-N
MW588.70 g/mol
LogP5.23
Rot. Bonds7

About N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide

N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide (PubChem CID 86611347) has the molecular formula C30H35F3N4O3S and a molecular weight of 588.70 g/mol. Its IUPAC name is N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
PubChem CID86611347
Molecular FormulaC30H35F3N4O3S
Molecular Weight588.70 g/mol
Exact Mass588.24
IUPAC NameN-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide
SMILESC[C@H](NC(=O)c1c(CN2CCN(C(=O)C(O)C(F)(F)F)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1
InChIInChI=1S/C30H35F3N4O3S/c1-19(20-8-3-2-4-9-20)34-28(39)25-21-10-5-6-11-23(21)35-26(24-12-7-17-41-24)22(25)18-36-13-15-37(16-14-36)29(40)27(38)30(31,32)33/h5-7,10-12,17,19-20,27,38H,2-4,8-9,13-16,18H2,1H3,(H,34,39)/t19-,27?/m0/s1
InChIKeyVCCUCNBCMIOAGZ-JDEXWRGDSA-N
XLogP5.23
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The IUPAC name of N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide (CID 86611347) is N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide.
What is the SMILES notation for N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The canonical SMILES for N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide is C[C@H](NC(=O)c1c(CN2CCN(C(=O)C(O)C(F)(F)F)CC2)c(-c2cccs2)nc2ccccc12)C1CCCCC1.
What is the InChIKey of N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
The InChIKey is VCCUCNBCMIOAGZ-JDEXWRGDSA-N. The full InChI is InChI=1S/C30H35F3N4O3S/c1-19(20-8-3-2-4-9-20)34-28(39)25-21-10-5-6-11-23(21)35-26(24-12-7-17-41-24)22(25)18-36-13-15-37(16-14-36)29(40)27(38)30(31,32)33/h5-7,10-12,17,19-20,27,38H,2-4,8-9,13-16,18H2,1H3,(H,34,39)/t19-,27?/m0/s1.
What are the key properties of N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide?
N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide has a molecular weight of 588.70 g/mol, XLogP of 5.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyclohexylethyl]-2-thiophen-2-yl-3-[[4-(3,3,3-trifluoro-2-hydroxypropanoyl)piperazin-1-yl]methyl]quinoline-4-carboxamide is sourced from PubChem (CID 86611347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).