1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea

C29H31F3N4O2 — CID 58956781

IUPAC1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)20-11-14-25-24(17-20)27-23(26(35-25)19-7-3-1-4-8-19)13-12-22(38-27)18-36(16-15-33)28(37)34-21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,35H,12-13,15-16,18,33H2,(H,34,37)/t22-,23+,26+,27+/m1/s1
InChIKeyMYILDOOIMFMKRX-DTBHQADXSA-N
MW524.59 g/mol
LogP6.20
Rot. Bonds6

About 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea

1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea (PubChem CID 58956781) has the molecular formula C29H31F3N4O2 and a molecular weight of 524.59 g/mol. Its IUPAC name is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea
PubChem CID58956781
Molecular FormulaC29H31F3N4O2
Molecular Weight524.59 g/mol
Exact Mass524.24
IUPAC Name1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea
SMILESNCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Nc1ccccc1
InChIInChI=1S/C29H31F3N4O2/c30-29(31,32)20-11-14-25-24(17-20)27-23(26(35-25)19-7-3-1-4-8-19)13-12-22(38-27)18-36(16-15-33)28(37)34-21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,35H,12-13,15-16,18,33H2,(H,34,37)/t22-,23+,26+,27+/m1/s1
InChIKeyMYILDOOIMFMKRX-DTBHQADXSA-N
XLogP6.20
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.59
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea?
The IUPAC name of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea (CID 58956781) is 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea.
What is the SMILES notation for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea?
The canonical SMILES for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea is NCCN(C[C@H]1CC[C@@H]2[C@H](O1)c1cc(C(F)(F)F)ccc1N[C@H]2c1ccccc1)C(=O)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea?
The InChIKey is MYILDOOIMFMKRX-DTBHQADXSA-N. The full InChI is InChI=1S/C29H31F3N4O2/c30-29(31,32)20-11-14-25-24(17-20)27-23(26(35-25)19-7-3-1-4-8-19)13-12-22(38-27)18-36(16-15-33)28(37)34-21-9-5-2-6-10-21/h1-11,14,17,22-23,26-27,35H,12-13,15-16,18,33H2,(H,34,37)/t22-,23+,26+,27+/m1/s1.
What are the key properties of 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea?
1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea has a molecular weight of 524.59 g/mol, XLogP of 6.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4aS,5R,10bS)-5-phenyl-9-(trifluoromethyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinolin-2-yl]methyl]-1-(2-aminoethyl)-3-phenylurea is sourced from PubChem (CID 58956781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).