(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide

C21H24ClF3N4O — CID 25485565

IUPAC(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
SMILESCc1ncc2c(n1)CC[C@@H](NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2
InChIInChI=1S/C21H24ClF3N4O/c1-11(2)19(29-18-6-4-14(9-16(18)22)21(23,24)25)20(30)28-15-5-7-17-13(8-15)10-26-12(3)27-17/h4,6,9-11,15,19,29H,5,7-8H2,1-3H3,(H,28,30)/t15-,19-/m1/s1
InChIKeyLATYXOMKUDWZMS-DNVCBOLYSA-N
MW440.90 g/mol
LogP4.57
Rot. Bonds5

About (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide

(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide (PubChem CID 25485565) has the molecular formula C21H24ClF3N4O and a molecular weight of 440.90 g/mol. Its IUPAC name is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide.

Molecular Properties

Compound Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
PubChem CID25485565
Molecular FormulaC21H24ClF3N4O
Molecular Weight440.90 g/mol
Exact Mass440.16
IUPAC Name(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide
SMILESCc1ncc2c(n1)CC[C@@H](NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2
InChIInChI=1S/C21H24ClF3N4O/c1-11(2)19(29-18-6-4-14(9-16(18)22)21(23,24)25)20(30)28-15-5-7-17-13(8-15)10-26-12(3)27-17/h4,6,9-11,15,19,29H,5,7-8H2,1-3H3,(H,28,30)/t15-,19-/m1/s1
InChIKeyLATYXOMKUDWZMS-DNVCBOLYSA-N
XLogP4.57
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.90
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide?
The IUPAC name of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide (CID 25485565) is (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide.
What is the SMILES notation for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide?
The canonical SMILES for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide is Cc1ncc2c(n1)CC[C@@H](NC(=O)[C@H](Nc1ccc(C(F)(F)F)cc1Cl)C(C)C)C2.
What is the InChIKey of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide?
The InChIKey is LATYXOMKUDWZMS-DNVCBOLYSA-N. The full InChI is InChI=1S/C21H24ClF3N4O/c1-11(2)19(29-18-6-4-14(9-16(18)22)21(23,24)25)20(30)28-15-5-7-17-13(8-15)10-26-12(3)27-17/h4,6,9-11,15,19,29H,5,7-8H2,1-3H3,(H,28,30)/t15-,19-/m1/s1.
What are the key properties of (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide?
(2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide has a molecular weight of 440.90 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-chloro-4-(trifluoromethyl)anilino]-3-methyl-N-[(6R)-2-methyl-5,6,7,8-tetrahydroquinazolin-6-yl]butanamide is sourced from PubChem (CID 25485565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).