1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea

C26H35F6N3O5 — CID 167180713

IUPAC1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea
SMILESCNC(C)CCC(NC(=O)NC1CCC2OC(F)(F)O[C@H]2C1)[C@H](C)Oc1ccc(F)cc1[C@]1(C(F)(F)F)CCO1
InChIInChI=1S/C26H35F6N3O5/c1-14(33-3)4-7-19(35-23(36)34-17-6-9-21-22(13-17)40-26(31,32)39-21)15(2)38-20-8-5-16(27)12-18(20)24(10-11-37-24)25(28,29)30/h5,8,12,14-15,17,19,21-22,33H,4,6-7,9-11,13H2,1-3H3,(H2,34,35,36)/t14?,15-,17?,19?,21?,22-,24-/m0/s1
InChIKeyUNHLEWIJOZZFCX-ZAGHFTOISA-N
MW583.57 g/mol
LogP4.71
Rot. Bonds10

About 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea

1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea (PubChem CID 167180713) has the molecular formula C26H35F6N3O5 and a molecular weight of 583.57 g/mol. Its IUPAC name is 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea.

Molecular Properties

Compound Name1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea
PubChem CID167180713
Molecular FormulaC26H35F6N3O5
Molecular Weight583.57 g/mol
Exact Mass583.25
IUPAC Name1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea
SMILESCNC(C)CCC(NC(=O)NC1CCC2OC(F)(F)O[C@H]2C1)[C@H](C)Oc1ccc(F)cc1[C@]1(C(F)(F)F)CCO1
InChIInChI=1S/C26H35F6N3O5/c1-14(33-3)4-7-19(35-23(36)34-17-6-9-21-22(13-17)40-26(31,32)39-21)15(2)38-20-8-5-16(27)12-18(20)24(10-11-37-24)25(28,29)30/h5,8,12,14-15,17,19,21-22,33H,4,6-7,9-11,13H2,1-3H3,(H2,34,35,36)/t14?,15-,17?,19?,21?,22-,24-/m0/s1
InChIKeyUNHLEWIJOZZFCX-ZAGHFTOISA-N
XLogP4.71
TPSA90.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.57
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea?
The IUPAC name of 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea (CID 167180713) is 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea.
What is the SMILES notation for 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea?
The canonical SMILES for 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea is CNC(C)CCC(NC(=O)NC1CCC2OC(F)(F)O[C@H]2C1)[C@H](C)Oc1ccc(F)cc1[C@]1(C(F)(F)F)CCO1.
What is the InChIKey of 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea?
The InChIKey is UNHLEWIJOZZFCX-ZAGHFTOISA-N. The full InChI is InChI=1S/C26H35F6N3O5/c1-14(33-3)4-7-19(35-23(36)34-17-6-9-21-22(13-17)40-26(31,32)39-21)15(2)38-20-8-5-16(27)12-18(20)24(10-11-37-24)25(28,29)30/h5,8,12,14-15,17,19,21-22,33H,4,6-7,9-11,13H2,1-3H3,(H2,34,35,36)/t14?,15-,17?,19?,21?,22-,24-/m0/s1.
What are the key properties of 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea?
1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea has a molecular weight of 583.57 g/mol, XLogP of 4.71, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS)-2,2-difluoro-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-yl]-3-[(2S)-2-[4-fluoro-2-[(2S)-2-(trifluoromethyl)oxetan-2-yl]phenoxy]-6-(methylamino)heptan-3-yl]urea is sourced from PubChem (CID 167180713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).