1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea

C24H29F3N4O4 — CID 28961923

IUPAC1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)16-5-4-8-18(13-16)30-9-11-31(12-10-30)21-19(35-20(15-32)22(21)33)14-28-23(34)29-17-6-2-1-3-7-17/h1-8,13,19-22,32-33H,9-12,14-15H2,(H2,28,29,34)/t19-,20+,21+,22-/m1/s1
InChIKeyQPZTZRQDHSYXSA-CLAROIROSA-N
MW494.51 g/mol
LogP2.14
Rot. Bonds6

About 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea

1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea (PubChem CID 28961923) has the molecular formula C24H29F3N4O4 and a molecular weight of 494.51 g/mol. Its IUPAC name is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea.

Molecular Properties

Compound Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
PubChem CID28961923
Molecular FormulaC24H29F3N4O4
Molecular Weight494.51 g/mol
Exact Mass494.21
IUPAC Name1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea
SMILESO=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1
InChIInChI=1S/C24H29F3N4O4/c25-24(26,27)16-5-4-8-18(13-16)30-9-11-31(12-10-30)21-19(35-20(15-32)22(21)33)14-28-23(34)29-17-6-2-1-3-7-17/h1-8,13,19-22,32-33H,9-12,14-15H2,(H2,28,29,34)/t19-,20+,21+,22-/m1/s1
InChIKeyQPZTZRQDHSYXSA-CLAROIROSA-N
XLogP2.14
TPSA97.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.51
LogP ≤ 52.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

US11033539, Cpd. No. 7-13
CID 129105459
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(4-phenylpiperazin-1-yl)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25317485
1-[(1S,2S,3S,4R,5R)-4-(4-benzylpiperidin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 45360554
1-[(3S,3aR,6R,6aR)-6-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 11911837
1-[(1S,2S,3S,4R,5R)-4-(4-acetylpiperazin-1-yl)-3-hydroxy-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314288
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-(2-methoxyethylamino)-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314733
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-morpholin-4-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25314933
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-piperidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338206
1-[(1S,2S,3S,4R,5R)-3-hydroxy-4-pyrrolidin-1-yl-6,8-dioxabicyclo[3.2.1]octan-2-yl]-3-[3-(trifluoromethyl)phenyl]urea
CID 25338255
1-[(1S,2S,3S,4R,5R)-3-hydroxy-2-[[3-(trifluoromethyl)phenyl]carbamoylamino]-6,8-dioxabicyclo[3.2.1]octan-4-yl]piperidine-4-carboxamide
CID 28960541
N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]-4-(trifluoromethyl)benzamide
CID 28961346
1-(2,4-difluorophenyl)-3-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-(4-phenylpiperazin-1-yl)oxolan-2-yl]methyl]urea
CID 28961407

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea?
The IUPAC name of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea (CID 28961923) is 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea.
What is the SMILES notation for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea?
The canonical SMILES for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea is O=C(NC[C@H]1O[C@@H](CO)[C@@H](O)[C@H]1N1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1ccccc1.
What is the InChIKey of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea?
The InChIKey is QPZTZRQDHSYXSA-CLAROIROSA-N. The full InChI is InChI=1S/C24H29F3N4O4/c25-24(26,27)16-5-4-8-18(13-16)30-9-11-31(12-10-30)21-19(35-20(15-32)22(21)33)14-28-23(34)29-17-6-2-1-3-7-17/h1-8,13,19-22,32-33H,9-12,14-15H2,(H2,28,29,34)/t19-,20+,21+,22-/m1/s1.
What are the key properties of 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea?
1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea has a molecular weight of 494.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]oxolan-2-yl]methyl]-3-phenylurea is sourced from PubChem (CID 28961923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).