tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid

C29H27ClF3N5O4 — CID 118571553

IUPACtert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
SMILESCC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H27ClF3N5O4/c1-16(38(27(41)42)28(2,3)4)24-35-22-14-8-12-20(30)23(22)25(39)37(24)18-10-7-9-17(15-18)34-26(40)36-21-13-6-5-11-19(21)29(31,32)33/h5-16H,1-4H3,(H,41,42)(H2,34,36,40)
InChIKeyMFAJNQMTKDMAQH-UHFFFAOYSA-N
MW602.01 g/mol
LogP7.54
Rot. Bonds5

About tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid

tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571553) has the molecular formula C29H27ClF3N5O4 and a molecular weight of 602.01 g/mol. Its IUPAC name is tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571553
Molecular FormulaC29H27ClF3N5O4
Molecular Weight602.01 g/mol
Exact Mass601.17
IUPAC Nametert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
SMILESCC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C29H27ClF3N5O4/c1-16(38(27(41)42)28(2,3)4)24-35-22-14-8-12-20(30)23(22)25(39)37(24)18-10-7-9-17(15-18)34-26(40)36-21-13-6-5-11-19(21)29(31,32)33/h5-16H,1-4H3,(H,41,42)(H2,34,36,40)
InChIKeyMFAJNQMTKDMAQH-UHFFFAOYSA-N
XLogP7.54
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.01
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methylsulfonylphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571574
tert-butyl-[(1S)-1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571838
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571448
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[(1S)-1-[5-chloro-3-[3-(cyclopentylsulfonylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571498
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[(1S)-1-[3-(3,5-difluorophenyl)-4-oxo-5-(trifluoromethyl)quinazolin-2-yl]ethyl]carbamic acid
CID 118276357
1-[5-chloro-3-[3-[(2-methoxyphenyl)carbamoylamino]phenyl]-4-oxoquinazolin-2-yl]ethylcarbamic acid
CID 139556615
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-methoxyphenyl)urea
CID 118571493

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid (CID 118571553) is tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid is CC(c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)Nc2ccccc2C(F)(F)F)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is MFAJNQMTKDMAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N5O4/c1-16(38(27(41)42)28(2,3)4)24-35-22-14-8-12-20(30)23(22)25(39)37(24)18-10-7-9-17(15-18)34-26(40)36-21-13-6-5-11-19(21)29(31,32)33/h5-16H,1-4H3,(H,41,42)(H2,34,36,40).
What are the key properties of tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 602.01 g/mol, XLogP of 7.54, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).