3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

C22H21ClF3N5O4 — CID 70915731

IUPAC3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc(CCCO)c3Cl)no2)cc1C(F)(F)F
InChIInChI=1S/C22H21ClF3N5O4/c1-11-5-6-13(8-14(11)22(24,25)26)30-20(33)17-9-16(31-35-17)12(2)29-21(34)19-18(23)15(4-3-7-32)27-10-28-19/h5-6,8-10,12,32H,3-4,7H2,1-2H3,(H,29,34)(H,30,33)/t12-/m1/s1
InChIKeyGQZJBZDRKYYSNS-GFCCVEGCSA-N
MW511.89 g/mol
LogP4.11
Rot. Bonds8

About 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 70915731) has the molecular formula C22H21ClF3N5O4 and a molecular weight of 511.89 g/mol. Its IUPAC name is 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID70915731
Molecular FormulaC22H21ClF3N5O4
Molecular Weight511.89 g/mol
Exact Mass511.12
IUPAC Name3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc(CCCO)c3Cl)no2)cc1C(F)(F)F
InChIInChI=1S/C22H21ClF3N5O4/c1-11-5-6-13(8-14(11)22(24,25)26)30-20(33)17-9-16(31-35-17)12(2)29-21(34)19-18(23)15(4-3-7-32)27-10-28-19/h5-6,8-10,12,32H,3-4,7H2,1-2H3,(H,29,34)(H,30,33)/t12-/m1/s1
InChIKeyGQZJBZDRKYYSNS-GFCCVEGCSA-N
XLogP4.11
TPSA130.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.89
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (CID 70915731) is 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc([C@@H](C)NC(=O)c3ncnc(CCCO)c3Cl)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is GQZJBZDRKYYSNS-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H21ClF3N5O4/c1-11-5-6-13(8-14(11)22(24,25)26)30-20(33)17-9-16(31-35-17)12(2)29-21(34)19-18(23)15(4-3-7-32)27-10-28-19/h5-6,8-10,12,32H,3-4,7H2,1-2H3,(H,29,34)(H,30,33)/t12-/m1/s1.
What are the key properties of 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 511.89 g/mol, XLogP of 4.11, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 70915731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).