N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide

C25H23ClF3N5O4 — CID 59496233

IUPACN-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C25H23ClF3N5O4/c1-37-23-31-12-16(13-32-23)21(35)34-24(8-9-38-14-24)22(36)30-11-15-2-5-18(6-3-15)33-20-7-4-17(26)10-19(20)25(27,28)29/h2-7,10,12-13,33H,8-9,11,14H2,1H3,(H,30,36)(H,34,35)/t24-/m0/s1
InChIKeyPGUPGZHWQLSVSW-DEOSSOPVSA-N
MW549.94 g/mol
LogP4.11
Rot. Bonds8

About N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide

N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide (PubChem CID 59496233) has the molecular formula C25H23ClF3N5O4 and a molecular weight of 549.94 g/mol. Its IUPAC name is N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
PubChem CID59496233
Molecular FormulaC25H23ClF3N5O4
Molecular Weight549.94 g/mol
Exact Mass549.14
IUPAC NameN-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
SMILESCOc1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cc3)CCOC2)cn1
InChIInChI=1S/C25H23ClF3N5O4/c1-37-23-31-12-16(13-32-23)21(35)34-24(8-9-38-14-24)22(36)30-11-15-2-5-18(6-3-15)33-20-7-4-17(26)10-19(20)25(27,28)29/h2-7,10,12-13,33H,8-9,11,14H2,1H3,(H,30,36)(H,34,35)/t24-/m0/s1
InChIKeyPGUPGZHWQLSVSW-DEOSSOPVSA-N
XLogP4.11
TPSA114.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.94
LogP ≤ 54.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496460
N-[(3S)-3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-propan-2-ylpyrimidine-5-carboxamide
CID 46899223
2-(methylamino)-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyrimidine-5-carboxamide
CID 59496287
N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-6-methylpyridine-3-carboxamide
CID 59496509
2-methoxy-N-[(3S)-3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 59496512
2-methoxy-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-4-carboxamide
CID 67542927
1H-pyrrolo[2,3-b]pyridin-5-yl N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]carbamate
CID 90773559
N-[(3S)-3-[[3-chloro-5-[2-fluoro-6-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide
CID 59496402
6-methyl-N-[3-[[4-[2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 67542491
5-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496302
6-amino-N-[(3S)-3-[[5-[4-chloro-2-(trifluoromethyl)anilino]-3-fluoro-2-pyridinyl]methylcarbamoyl]oxolan-3-yl]pyridine-3-carboxamide
CID 59496158
N-[3-[[4-[4-fluoro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-5-(methylamino)pyridine-3-carboxamide
CID 67542803

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The IUPAC name of N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide (CID 59496233) is N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The canonical SMILES for N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide is COc1ncc(C(=O)N[C@@]2(C(=O)NCc3ccc(Nc4ccc(Cl)cc4C(F)(F)F)cc3)CCOC2)cn1.
What is the InChIKey of N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
The InChIKey is PGUPGZHWQLSVSW-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H23ClF3N5O4/c1-37-23-31-12-16(13-32-23)21(35)34-24(8-9-38-14-24)22(36)30-11-15-2-5-18(6-3-15)33-20-7-4-17(26)10-19(20)25(27,28)29/h2-7,10,12-13,33H,8-9,11,14H2,1H3,(H,30,36)(H,34,35)/t24-/m0/s1.
What are the key properties of N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide?
N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide has a molecular weight of 549.94 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 N-[(3S)-3-[[4-[4-chloro-2-(trifluoromethyl)anilino]phenyl]methylcarbamoyl]oxolan-3-yl]-2-methoxypyrimidine-5-carboxamide is sourced from PubChem (CID 59496233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).