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

C26H27ClF3N5O4 — CID 118571448

IUPACtert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H27ClF3N5O4/c1-14(35(23(38)39)24(2,3)4)20-32-18-10-6-9-17(27)19(18)21(36)34(20)16-8-5-7-15(13-16)31-22(37)33-25(11-12-25)26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H,38,39)(H2,31,33,37)/t14-/m0/s1
InChIKeyNHFKXXRWNLWZOZ-AWEZNQCLSA-N
MW565.98 g/mol
LogP6.09
Rot. Bonds5

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

tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid (PubChem CID 118571448) has the molecular formula C26H27ClF3N5O4 and a molecular weight of 565.98 g/mol. Its IUPAC name is tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
PubChem CID118571448
Molecular FormulaC26H27ClF3N5O4
Molecular Weight565.98 g/mol
Exact Mass565.17
IUPAC Nametert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
SMILESC[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C26H27ClF3N5O4/c1-14(35(23(38)39)24(2,3)4)20-32-18-10-6-9-17(27)19(18)21(36)34(20)16-8-5-7-15(13-16)31-22(37)33-25(11-12-25)26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H,38,39)(H2,31,33,37)/t14-/m0/s1
InChIKeyNHFKXXRWNLWZOZ-AWEZNQCLSA-N
XLogP6.09
TPSA116.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.98
LogP ≤ 56.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571449
tert-butyl-[1-[5-chloro-4-oxo-3-[3-[[2-(trifluoromethyl)phenyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid
CID 118571553
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-[(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
1-[3-[5-chloro-4-oxo-2-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-yloxy)ethyl]quinazolin-3-yl]phenyl]-3-[1-(trifluoromethyl)cyclopropyl]urea
CID 118571909
tert-butyl-[(1S)-1-[5-chloro-3-[3-(ethylcarbamoylamino)-4-fluorophenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571451
2-[1-[tert-butyl(carboxy)amino]ethyl]-5-chloro-4-oxo-3-[3-[1-(sulfinoamino)ethyl]phenyl]quinazoline
CID 118276348
tert-butyl-[1-[3-(3-butylphenyl)-5-chloro-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 90236686
tert-butyl-[1-[5,8-dichloro-3-[3-(3-hydroxypropylcarbamoylamino)phenyl]-4-oxoquinazolin-2-yl]ethyl]carbamic acid
CID 118571830
tert-butyl-[(1R)-1-(5-chloro-4-oxo-3-phenylquinazolin-2-yl)-2-methylpropyl]carbamic acid
CID 166666957
1-[3-[2-(1-aminoethyl)-5-chloro-4-oxoquinazolin-3-yl]phenyl]-3-(2-chlorophenyl)urea
CID 118571354

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid (CID 118571448) is tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid is C[C@@H](c1nc2cccc(Cl)c2c(=O)n1-c1cccc(NC(=O)NC2(C(F)(F)F)CC2)c1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
The InChIKey is NHFKXXRWNLWZOZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H27ClF3N5O4/c1-14(35(23(38)39)24(2,3)4)20-32-18-10-6-9-17(27)19(18)21(36)34(20)16-8-5-7-15(13-16)31-22(37)33-25(11-12-25)26(28,29)30/h5-10,13-14H,11-12H2,1-4H3,(H,38,39)(H2,31,33,37)/t14-/m0/s1.
What are the key properties of tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid?
tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid has a molecular weight of 565.98 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S)-1-[5-chloro-4-oxo-3-[3-[[1-(trifluoromethyl)cyclopropyl]carbamoylamino]phenyl]quinazolin-2-yl]ethyl]carbamic acid is sourced from PubChem (CID 118571448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).