N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide

C25H23F3N4O4 — CID 11913012

IUPACN-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H23F3N4O4/c1-34-20-5-3-2-4-16(20)17-10-11-29-24(31-17)32-19-13-36-21-18(12-35-22(19)21)30-23(33)14-6-8-15(9-7-14)25(26,27)28/h2-11,18-19,21-22H,12-13H2,1H3,(H,30,33)(H,29,31,32)/t18-,19-,21+,22+/m0/s1
InChIKeyBEMDQPSAQGPTRK-SEIRJHJZSA-N
MW500.48 g/mol
LogP3.55
Rot. Bonds6

About N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide

N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide (PubChem CID 11913012) has the molecular formula C25H23F3N4O4 and a molecular weight of 500.48 g/mol. Its IUPAC name is N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide
PubChem CID11913012
Molecular FormulaC25H23F3N4O4
Molecular Weight500.48 g/mol
Exact Mass500.17
IUPAC NameN-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide
SMILESCOc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(C(F)(F)F)cc2)n1
InChIInChI=1S/C25H23F3N4O4/c1-34-20-5-3-2-4-16(20)17-10-11-29-24(31-17)32-19-13-36-21-18(12-35-22(19)21)30-23(33)14-6-8-15(9-7-14)25(26,27)28/h2-11,18-19,21-22H,12-13H2,1H3,(H,30,33)(H,29,31,32)/t18-,19-,21+,22+/m0/s1
InChIKeyBEMDQPSAQGPTRK-SEIRJHJZSA-N
XLogP3.55
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.48
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide with MolForge

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Related Compounds

N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 127040229
N-(2-aminophenyl)-4-((4-(4-(2-(dimethylamino)ethoxy)phenyl)pyrimidin-2-ylamino)methyl)benzamide
CID 44570974
4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]-N-propan-2-ylbenzamide
CID 72724988
N-cyclohexyl-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724989
2-[benzyl(methyl)amino]-N-(2-phenoxyethyl)-4-[4-(trifluoromethyl)phenyl]pyrimidine-5-carboxamide
CID 25218725
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(3-cyanophenyl)urea
CID 11912003
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-ethylurea
CID 11941655
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-(4-acetylphenyl)urea
CID 11941660
1-[(3S,3aR,6S,6aR)-3-[[4-(4-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-3-phenylurea
CID 40724249
N-[(1R)-1-(3-methoxyphenyl)ethyl]-4-pyrimidin-4-ylbenzamide
CID 155527821
N-[(S)-[3-fluoro-4-(trifluoromethoxy)phenyl]-morpholin-2-ylmethyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247591
(2-ethoxyphenyl)-[(2S,3R)-2-methyl-3-[(4-phenylpyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 86271498

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide?
The IUPAC name of N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide (CID 11913012) is N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide is COc1ccccc1-c1ccnc(N[C@H]2CO[C@H]3[C@@H]2OC[C@@H]3NC(=O)c2ccc(C(F)(F)F)cc2)n1.
What is the InChIKey of N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide?
The InChIKey is BEMDQPSAQGPTRK-SEIRJHJZSA-N. The full InChI is InChI=1S/C25H23F3N4O4/c1-34-20-5-3-2-4-16(20)17-10-11-29-24(31-17)32-19-13-36-21-18(12-35-22(19)21)30-23(33)14-6-8-15(9-7-14)25(26,27)28/h2-11,18-19,21-22H,12-13H2,1H3,(H,30,33)(H,29,31,32)/t18-,19-,21+,22+/m0/s1.
What are the key properties of N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide?
N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide has a molecular weight of 500.48 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,3aR,6S,6aR)-3-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 11913012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).