N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide

C25H29F4N5O3S — CID 140579305

IUPACN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)C2(C(F)(F)F)N=C(N3CCCCC3)c3ccccc3N2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C25H29F4N5O3S/c1-15-13-18(19(26)14-21(15)33-38(3,36)37)16(2)30-23(35)24(25(27,28)29)31-20-10-6-5-9-17(20)22(32-24)34-11-7-4-8-12-34/h5-6,9-10,13-14,16,31,33H,4,7-8,11-12H2,1-3H3,(H,30,35)/t16-,24?/m1/s1
InChIKeyYFTCYSHCUIWKOD-YAOANENCSA-N
MW555.60 g/mol
LogP4.30
Rot. Bonds5

About N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide

N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide (PubChem CID 140579305) has the molecular formula C25H29F4N5O3S and a molecular weight of 555.60 g/mol. Its IUPAC name is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide
PubChem CID140579305
Molecular FormulaC25H29F4N5O3S
Molecular Weight555.60 g/mol
Exact Mass555.19
IUPAC NameN-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide
SMILESCc1cc([C@@H](C)NC(=O)C2(C(F)(F)F)N=C(N3CCCCC3)c3ccccc3N2)c(F)cc1NS(C)(=O)=O
InChIInChI=1S/C25H29F4N5O3S/c1-15-13-18(19(26)14-21(15)33-38(3,36)37)16(2)30-23(35)24(25(27,28)29)31-20-10-6-5-9-17(20)22(32-24)34-11-7-4-8-12-34/h5-6,9-10,13-14,16,31,33H,4,7-8,11-12H2,1-3H3,(H,30,35)/t16-,24?/m1/s1
InChIKeyYFTCYSHCUIWKOD-YAOANENCSA-N
XLogP4.30
TPSA102.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.60
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Launch Full Analysis

Related Compounds

US11186544, Example 212
CID 142493723
US9428505, Comparative: Example 3
CID 66817949
N-(4-Fluorophenyl)-2-[4-(3-methylpiperidin-1-YL)-2-oxo-1,2-dihydroquinazolin-1-YL]acetamide
CID 50834508
N-(3,5-Difluorophenyl)-2-[2-oxo-4-(piperidin-1-YL)-1,2-dihydroquinazolin-1-YL]acetamide
CID 50834538
2-[4-(Cyclopentylamino)-2-oxo-1,2-dihydroquinazolin-1-YL]-N-(3,5-difluorophenyl)acetamide
CID 50834576
N-(5-Fluoro-2-methylphenyl)-2-[2-oxo-4-(piperidin-1-YL)-1,2-dihydroquinazolin-1-YL]acetamide
CID 50834649
1-[(3R)-1-[2,6-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 177659809
1-[(3R)-1-[2,3-difluoro-4-[2-(methanesulfonamido)phenyl]phenyl]-2-oxopiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]urea
CID 177661365
1-(2,4-Dimethylphenyl)-3-[1-(4-ethyl-3-oxo-3,4-dihydroquinoxalin-2-YL)piperidin-4-YL]urea
CID 46393136
1-({4-[3-(4-Chlorophenyl)-1,2,4-oxadiazol-5-yl]-2-thienyl}sulfonyl)indoline
CID 49660077
2-[2-Oxo-4-(piperidin-1-YL)-1,2-dihydroquinazolin-1-YL]-N-[4-(trifluoromethyl)phenyl]acetamide
CID 50834505
N-(2-Fluoro-4-methylphenyl)-2-[2-oxo-4-(piperidin-1-YL)-1,2-dihydroquinazolin-1-YL]acetamide
CID 50834548

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide?
The IUPAC name of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide (CID 140579305) is N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide.
What is the SMILES notation for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide?
The canonical SMILES for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide is Cc1cc([C@@H](C)NC(=O)C2(C(F)(F)F)N=C(N3CCCCC3)c3ccccc3N2)c(F)cc1NS(C)(=O)=O.
What is the InChIKey of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide?
The InChIKey is YFTCYSHCUIWKOD-YAOANENCSA-N. The full InChI is InChI=1S/C25H29F4N5O3S/c1-15-13-18(19(26)14-21(15)33-38(3,36)37)16(2)30-23(35)24(25(27,28)29)31-20-10-6-5-9-17(20)22(32-24)34-11-7-4-8-12-34/h5-6,9-10,13-14,16,31,33H,4,7-8,11-12H2,1-3H3,(H,30,35)/t16-,24?/m1/s1.
What are the key properties of N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide?
N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide has a molecular weight of 555.60 g/mol, XLogP of 4.30, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[2-fluoro-4-(methanesulfonamido)-5-methylphenyl]ethyl]-4-piperidin-1-yl-2-(trifluoromethyl)-1H-quinazoline-2-carboxamide is sourced from PubChem (CID 140579305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).