tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate

C27H30F2N4O3 — CID 123710983

IUPACtert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCc1cc(F)c(C2CN(c3ncc(OCc4ccccc4)cn3)CC2NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H30F2N4O3/c1-17-10-23(29)20(11-22(17)28)21-14-33(15-24(21)32-26(34)36-27(2,3)4)25-30-12-19(13-31-25)35-16-18-8-6-5-7-9-18/h5-13,21,24H,14-16H2,1-4H3,(H,32,34)
InChIKeyZDQLRFQQWWAUKU-UHFFFAOYSA-N
MW496.56 g/mol
LogP5.14
Rot. Bonds6

About tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate

tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate (PubChem CID 123710983) has the molecular formula C27H30F2N4O3 and a molecular weight of 496.56 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
PubChem CID123710983
Molecular FormulaC27H30F2N4O3
Molecular Weight496.56 g/mol
Exact Mass496.23
IUPAC Nametert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
SMILESCc1cc(F)c(C2CN(c3ncc(OCc4ccccc4)cn3)CC2NC(=O)OC(C)(C)C)cc1F
InChIInChI=1S/C27H30F2N4O3/c1-17-10-23(29)20(11-22(17)28)21-14-33(15-24(21)32-26(34)36-27(2,3)4)25-30-12-19(13-31-25)35-16-18-8-6-5-7-9-18/h5-13,21,24H,14-16H2,1-4H3,(H,32,34)
InChIKeyZDQLRFQQWWAUKU-UHFFFAOYSA-N
XLogP5.14
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.56
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-[ethyl-[2-[(3R,4S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidine-5-carbonyl]amino]piperidine-1-carboxylate
CID 71271946
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(hydroxymethyl)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 123676465
tert-butyl (2R,6S)-2,6-dimethyl-4-(5-phenylmethoxypyrimidin-2-yl)piperazine-1-carboxylate
CID 167450386
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]carbamate
CID 123356918
methyl 2-[(3S,4R)-3-(2,5-difluorophenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidine-5-carboxylate
CID 144535297
ethyl 5-[4-[(1S)-1-[2-[(3S,4R)-3-(2,4-difluoro-5-methylphenyl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]pyrimidin-5-yl]oxyethyl]piperidin-1-yl]-1,2,4-oxadiazole-3-carboxylate
CID 66693223
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-(1-piperidin-4-ylethoxy)pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179880
tert-butyl N-[(3R,4S)-4-(2,5-difluorophenyl)-1-[5-[(1S)-1-piperidin-4-ylethoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 66695999
tert-butyl N-[3,3-dimethyl-1-(5-phenylmethoxypyrimidin-2-yl)piperidin-4-yl]carbamate
CID 171498916
tert-butyl N-[(3R,4S)-1-[5-[(1S)-1-(1-cyanopiperidin-4-yl)ethoxy]pyrimidin-2-yl]-4-(2,5-difluorophenyl)pyrrolidin-3-yl]carbamate
CID 87111022
tert-butyl N-[(3S,4R)-1-benzyl-4-(2-fluoro-5-methylphenyl)pyrrolidin-3-yl]carbamate
CID 154162706
tert-butyl N-[4-(2,5-difluorophenyl)-1-[5-[[1-(2-propan-2-yltetrazol-5-yl)piperidin-4-yl]methoxy]pyrimidin-2-yl]pyrrolidin-3-yl]carbamate
CID 77179874

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate (CID 123710983) is tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate is Cc1cc(F)c(C2CN(c3ncc(OCc4ccccc4)cn3)CC2NC(=O)OC(C)(C)C)cc1F.
What is the InChIKey of tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZDQLRFQQWWAUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N4O3/c1-17-10-23(29)20(11-22(17)28)21-14-33(15-24(21)32-26(34)36-27(2,3)4)25-30-12-19(13-31-25)35-16-18-8-6-5-7-9-18/h5-13,21,24H,14-16H2,1-4H3,(H,32,34).
What are the key properties of tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate has a molecular weight of 496.56 g/mol, XLogP of 5.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-difluoro-4-methylphenyl)-1-(5-phenylmethoxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123710983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).