1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea

C16H20F3N3O2 — CID 124618427

IUPAC1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
SMILESO=C(NC[C@@H](c1ccccc1)C(F)(F)F)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)12(11-6-2-1-3-7-11)10-21-15(24)22-13-8-4-5-9-20-14(13)23/h1-3,6-7,12-13H,4-5,8-10H2,(H,20,23)(H2,21,22,24)/t12-,13-/m0/s1
InChIKeyNRGNZTAIWRPSAZ-STQMWFEESA-N
MW343.35 g/mol
LogP2.30
Rot. Bonds4

About 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea

1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea (PubChem CID 124618427) has the molecular formula C16H20F3N3O2 and a molecular weight of 343.35 g/mol. Its IUPAC name is 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea.

Molecular Properties

Compound Name1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
PubChem CID124618427
Molecular FormulaC16H20F3N3O2
Molecular Weight343.35 g/mol
Exact Mass343.15
IUPAC Name1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea
SMILESO=C(NC[C@@H](c1ccccc1)C(F)(F)F)N[C@H]1CCCCNC1=O
InChIInChI=1S/C16H20F3N3O2/c17-16(18,19)12(11-6-2-1-3-7-11)10-21-15(24)22-13-8-4-5-9-20-14(13)23/h1-3,6-7,12-13H,4-5,8-10H2,(H,20,23)(H2,21,22,24)/t12-,13-/m0/s1
InChIKeyNRGNZTAIWRPSAZ-STQMWFEESA-N
XLogP2.30
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea with MolForge

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Related Compounds

3-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide;hydrochloride
CID 119949454
1-[2-(2,4-difluorophenyl)-2-hydroxyethyl]-3-(2-oxoazepan-3-yl)urea
CID 71893342
1-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94030578
1-[[(2R)-2,3-dihydro-1-benzofuran-2-yl]methyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94058385
1-[(3S)-2-oxoazepan-3-yl]-3-[3-(pyridin-2-ylamino)propyl]urea
CID 94058400
1-[(3R)-2-oxopiperidin-3-yl]-3-[2-[4-(trifluoromethyl)phenoxy]ethyl]urea
CID 95299326
N-[(3R)-2-oxoazepan-3-yl]-3-phenylpropanamide
CID 92861083
2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 43704102
(2S)-2-amino-N-(2-oxoazepan-3-yl)-3-phenylpropanamide
CID 61180000
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
1-[(3S)-2-oxoazepan-3-yl]-3-[(1R)-2,2,2-trifluoro-1-(1-methylpyrazol-4-yl)ethyl]urea
CID 124888833
1-(2-bromoprop-2-enyl)-3-[(3S)-2-oxoazepan-3-yl]urea
CID 94221416

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea?
The IUPAC name of 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea (CID 124618427) is 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea.
What is the SMILES notation for 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea?
The canonical SMILES for 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea is O=C(NC[C@@H](c1ccccc1)C(F)(F)F)N[C@H]1CCCCNC1=O.
What is the InChIKey of 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea?
The InChIKey is NRGNZTAIWRPSAZ-STQMWFEESA-N. The full InChI is InChI=1S/C16H20F3N3O2/c17-16(18,19)12(11-6-2-1-3-7-11)10-21-15(24)22-13-8-4-5-9-20-14(13)23/h1-3,6-7,12-13H,4-5,8-10H2,(H,20,23)(H2,21,22,24)/t12-,13-/m0/s1.
What are the key properties of 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea?
1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea has a molecular weight of 343.35 g/mol, XLogP of 2.30, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-2-oxoazepan-3-yl]-3-[(2R)-3,3,3-trifluoro-2-phenylpropyl]urea is sourced from PubChem (CID 124618427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).