N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

C28H30FN3O3 — CID 155548404

IUPACN-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
SMILESCc1cc(C(=O)Nc2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)ccc1O[C@H]1CCNC1
InChIInChI=1S/C28H30FN3O3/c1-18-14-20(4-8-26(18)34-23-10-12-30-16-23)28(33)32-22-7-9-27(35-24-11-13-31-17-24)25(15-22)19-2-5-21(29)6-3-19/h2-9,14-15,23-24,30-31H,10-13,16-17H2,1H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyRONNVTCCFUVDFU-ZEQRLZLVSA-N
MW475.56 g/mol
LogP4.53
Rot. Bonds7

About N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide

N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (PubChem CID 155548404) has the molecular formula C28H30FN3O3 and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.

Molecular Properties

Compound NameN-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
PubChem CID155548404
Molecular FormulaC28H30FN3O3
Molecular Weight475.56 g/mol
Exact Mass475.23
IUPAC NameN-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
SMILESCc1cc(C(=O)Nc2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)ccc1O[C@H]1CCNC1
InChIInChI=1S/C28H30FN3O3/c1-18-14-20(4-8-26(18)34-23-10-12-30-16-23)28(33)32-22-7-9-27(35-24-11-13-31-17-24)25(15-22)19-2-5-21(29)6-3-19/h2-9,14-15,23-24,30-31H,10-13,16-17H2,1H3,(H,32,33)/t23-,24-/m0/s1
InChIKeyRONNVTCCFUVDFU-ZEQRLZLVSA-N
XLogP4.53
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634556
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 122634551
3-(4-fluoro-3-methylphenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 134391684
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155545471
3-(3,4-difluorophenyl)-N-[3-(4-fluorophenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;dihydrochloride
CID 155562257
3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3R)-pyrrolidin-3-yl]oxybenzamide
CID 134391691
3-(3,4-difluorophenyl)-N-[3-(4-fluoro-2-methylphenyl)-4-pyrrolidin-3-yloxyphenyl]-4-pyrrolidin-3-yloxybenzamide
CID 122623379
3-(6-fluoro-3-pyridinyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 134391671
3-(4-fluoro-3-methylphenyl)-N-[3-(2-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 134391697
3-(3,4-difluorophenyl)-4-(2-hydroxyethoxy)-N-[4-(2-hydroxyethoxy)-3-(4-methylphenyl)phenyl]benzamide;3-(3,4-difluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide;3-(4-fluorophenyl)-N-[3-(4-methylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 161001458
N-[3-(4-carbamoylphenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-(3,4-difluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 122623155
3-(4-fluoro-3-methylphenyl)-N-[3-[3-(methanesulfonamido)phenyl]-4-[(3R)-pyrrolidin-3-yl]oxyphenyl]-4-[(3S)-pyrrolidin-3-yl]oxybenzamide
CID 134391713

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?
The IUPAC name of N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide (CID 155548404) is N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide.
What is the SMILES notation for N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?
The canonical SMILES for N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is Cc1cc(C(=O)Nc2ccc(O[C@H]3CCNC3)c(-c3ccc(F)cc3)c2)ccc1O[C@H]1CCNC1.
What is the InChIKey of N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?
The InChIKey is RONNVTCCFUVDFU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C28H30FN3O3/c1-18-14-20(4-8-26(18)34-23-10-12-30-16-23)28(33)32-22-7-9-27(35-24-11-13-31-17-24)25(15-22)19-2-5-21(29)6-3-19/h2-9,14-15,23-24,30-31H,10-13,16-17H2,1H3,(H,32,33)/t23-,24-/m0/s1.
What are the key properties of N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide?
N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide has a molecular weight of 475.56 g/mol, XLogP of 4.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-fluorophenyl)-4-[(3S)-pyrrolidin-3-yl]oxyphenyl]-3-methyl-4-[(3S)-pyrrolidin-3-yl]oxybenzamide is sourced from PubChem (CID 155548404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).