1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea

C21H20F3N5O — CID 168955837

IUPAC1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1C[C@H]1c1ccccc1)c1ccnc(-n2cnc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N5O/c1-13(27-20(30)28-17-10-16(17)14-5-3-2-4-6-14)15-7-8-25-19(9-15)29-11-18(26-12-29)21(22,23)24/h2-9,11-13,16-17H,10H2,1H3,(H2,27,28,30)/t13-,16-,17+/m0/s1
InChIKeyVZRBGSZCQDIULN-RRQGHBQHSA-N
MW415.42 g/mol
LogP4.20
Rot. Bonds5

About 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea

1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea (PubChem CID 168955837) has the molecular formula C21H20F3N5O and a molecular weight of 415.42 g/mol. Its IUPAC name is 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea.

Molecular Properties

Compound Name1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea
PubChem CID168955837
Molecular FormulaC21H20F3N5O
Molecular Weight415.42 g/mol
Exact Mass415.16
IUPAC Name1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea
SMILESC[C@H](NC(=O)N[C@@H]1C[C@H]1c1ccccc1)c1ccnc(-n2cnc(C(F)(F)F)c2)c1
InChIInChI=1S/C21H20F3N5O/c1-13(27-20(30)28-17-10-16(17)14-5-3-2-4-6-14)15-7-8-25-19(9-15)29-11-18(26-12-29)21(22,23)24/h2-9,11-13,16-17H,10H2,1H3,(H2,27,28,30)/t13-,16-,17+/m0/s1
InChIKeyVZRBGSZCQDIULN-RRQGHBQHSA-N
XLogP4.20
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea with MolForge

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Related Compounds

1-[(1R,2S)-2-phenylcyclopropyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
CID 168955841
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]methyl]urea
CID 168892247
1-[2-(3-fluorophenyl)cyclopropyl]-3-[1-[3-(trifluoromethyl)phenyl]ethyl]urea
CID 60595790
(2R)-2-[(2-phenylcyclopropyl)carbamoylamino]pentanoic acid
CID 107566679
1-(2-phenylcyclopropyl)-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]urea
CID 168955827
3-methoxy-2-[(2-phenylcyclopropyl)carbamoylamino]propanoic acid
CID 81085981
2-imidazol-1-yl-N-[1-(2-phenylcyclopropyl)ethyl]pyridine-4-carboxamide
CID 51091899
2,2,2-trifluoro-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 92859467
1-(1-hydroxybutan-2-yl)-3-(2-phenylcyclopropyl)urea
CID 47764323
2-methyl-3-[(2-phenylcyclopropyl)carbamoylamino]propanoic acid
CID 55105274
5-amino-1-methyl-N-(2-phenylcyclopropyl)pyrazole-4-carboxamide
CID 115330669
N-[(1R,2R)-2-phenylcyclopropyl]acetamide
CID 6954168

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea?
The IUPAC name of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea (CID 168955837) is 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea.
What is the SMILES notation for 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea?
The canonical SMILES for 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea is C[C@H](NC(=O)N[C@@H]1C[C@H]1c1ccccc1)c1ccnc(-n2cnc(C(F)(F)F)c2)c1.
What is the InChIKey of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea?
The InChIKey is VZRBGSZCQDIULN-RRQGHBQHSA-N. The full InChI is InChI=1S/C21H20F3N5O/c1-13(27-20(30)28-17-10-16(17)14-5-3-2-4-6-14)15-7-8-25-19(9-15)29-11-18(26-12-29)21(22,23)24/h2-9,11-13,16-17H,10H2,1H3,(H2,27,28,30)/t13-,16-,17+/m0/s1.
What are the key properties of 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea?
1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea has a molecular weight of 415.42 g/mol, XLogP of 4.20, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S)-2-phenylcyclopropyl]-3-[(1S)-1-[2-[4-(trifluoromethyl)imidazol-1-yl]-4-pyridinyl]ethyl]urea is sourced from PubChem (CID 168955837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).