1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

C18H23F3N4O2 — CID 97311916

IUPAC1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)12-6-7-15(25-9-3-4-10-25)14(11-12)24-17(27)23-13-5-1-2-8-22-16(13)26/h6-7,11,13H,1-5,8-10H2,(H,22,26)(H2,23,24,27)/t13-/m1/s1
InChIKeyNGKVLLLIDHIMQD-CYBMUJFWSA-N
MW384.40 g/mol
LogP3.10
Rot. Bonds3

About 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea

1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (PubChem CID 97311916) has the molecular formula C18H23F3N4O2 and a molecular weight of 384.40 g/mol. Its IUPAC name is 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
PubChem CID97311916
Molecular FormulaC18H23F3N4O2
Molecular Weight384.40 g/mol
Exact Mass384.18
IUPAC Name1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea
SMILESO=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C18H23F3N4O2/c19-18(20,21)12-6-7-15(25-9-3-4-10-25)14(11-12)24-17(27)23-13-5-1-2-8-22-16(13)26/h6-7,11,13H,1-5,8-10H2,(H,22,26)(H2,23,24,27)/t13-/m1/s1
InChIKeyNGKVLLLIDHIMQD-CYBMUJFWSA-N
XLogP3.10
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.40
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea (CID 97311916) is 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is O=C(Nc1cc(C(F)(F)F)ccc1N1CCCC1)N[C@@H]1CCCCNC1=O.
What is the InChIKey of 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
The InChIKey is NGKVLLLIDHIMQD-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23F3N4O2/c19-18(20,21)12-6-7-15(25-9-3-4-10-25)14(11-12)24-17(27)23-13-5-1-2-8-22-16(13)26/h6-7,11,13H,1-5,8-10H2,(H,22,26)(H2,23,24,27)/t13-/m1/s1.
What are the key properties of 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea?
1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea has a molecular weight of 384.40 g/mol, XLogP of 3.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-2-oxoazepan-3-yl]-3-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 97311916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).