N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

C35H45ClF3N7O3 — CID 11513200

IUPACN-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H45ClF3N7O3/c1-43-12-6-23(7-13-43)24-8-14-44(15-9-24)32(47)30(20-22-18-27(35(37,38)39)31(40)28(36)19-22)42-33(48)45-16-10-26(11-17-45)46-21-25-4-2-3-5-29(25)41-34(46)49/h2-5,18-19,23-24,26,30H,6-17,20-21,40H2,1H3,(H,41,49)(H,42,48)/t30-/m1/s1
InChIKeyRCGZPHBENDOZOF-SSEXGKCCSA-N
MW704.24 g/mol
LogP5.65
Rot. Bonds6

About N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide

N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (PubChem CID 11513200) has the molecular formula C35H45ClF3N7O3 and a molecular weight of 704.24 g/mol. Its IUPAC name is N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.

Molecular Properties

Compound NameN-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
PubChem CID11513200
Molecular FormulaC35H45ClF3N7O3
Molecular Weight704.24 g/mol
Exact Mass703.32
IUPAC NameN-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide
SMILESCN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1
InChIInChI=1S/C35H45ClF3N7O3/c1-43-12-6-23(7-13-43)24-8-14-44(15-9-24)32(47)30(20-22-18-27(35(37,38)39)31(40)28(36)19-22)42-33(48)45-16-10-26(11-17-45)46-21-25-4-2-3-5-29(25)41-34(46)49/h2-5,18-19,23-24,26,30H,6-17,20-21,40H2,1H3,(H,41,49)(H,42,48)/t30-/m1/s1
InChIKeyRCGZPHBENDOZOF-SSEXGKCCSA-N
XLogP5.65
TPSA114.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.24
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The IUPAC name of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide (CID 11513200) is N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide.
What is the SMILES notation for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The canonical SMILES for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is CN1CCC(C2CCN(C(=O)[C@@H](Cc3cc(Cl)c(N)c(C(F)(F)F)c3)NC(=O)N3CCC(N4Cc5ccccc5NC4=O)CC3)CC2)CC1.
What is the InChIKey of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
The InChIKey is RCGZPHBENDOZOF-SSEXGKCCSA-N. The full InChI is InChI=1S/C35H45ClF3N7O3/c1-43-12-6-23(7-13-43)24-8-14-44(15-9-24)32(47)30(20-22-18-27(35(37,38)39)31(40)28(36)19-22)42-33(48)45-16-10-26(11-17-45)46-21-25-4-2-3-5-29(25)41-34(46)49/h2-5,18-19,23-24,26,30H,6-17,20-21,40H2,1H3,(H,41,49)(H,42,48)/t30-/m1/s1.
What are the key properties of N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide?
N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide has a molecular weight of 704.24 g/mol, XLogP of 5.65, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-1-oxopropan-2-yl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)piperidine-1-carboxamide is sourced from PubChem (CID 11513200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).